4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate

C58H68Cl2F2N6O7 — CID 158431280

IUPAC4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(C(C)(CO)CO)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CC(CO)(CO)c1ccc(NC(=O)Oc2ccccc2)cc1F
InChIInChI=1S/C27H32ClFN2O3.C17H18FNO4.C14H18ClN3/c1-26(2,3)25-15-21(31(30-25)20-7-5-6-19(28)14-20)9-10-22(34)12-18-8-11-23(24(29)13-18)27(4,16-32)17-33;1-17(10-20,11-21)14-8-7-12(9-15(14)18)19-16(22)23-13-5-3-2-4-6-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-8,11,13-15,32-33H,9-10,12,16-17H2,1-4H3;2-9,20-21H,10-11H2,1H3,(H,19,22);4-8H,9,16H2,1-3H3
InChIKeyHBRMBZMBFXLXCZ-UHFFFAOYSA-N
MW1070.12 g/mol
LogP10.91
Rot. Bonds16

About 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate (PubChem CID 158431280) has the molecular formula C58H68Cl2F2N6O7 and a molecular weight of 1070.12 g/mol. Its IUPAC name is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate.

Molecular Properties

Compound Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate
PubChem CID158431280
Molecular FormulaC58H68Cl2F2N6O7
Molecular Weight1070.12 g/mol
Exact Mass1068.45
IUPAC Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(C(C)(CO)CO)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CC(CO)(CO)c1ccc(NC(=O)Oc2ccccc2)cc1F
InChIInChI=1S/C27H32ClFN2O3.C17H18FNO4.C14H18ClN3/c1-26(2,3)25-15-21(31(30-25)20-7-5-6-19(28)14-20)9-10-22(34)12-18-8-11-23(24(29)13-18)27(4,16-32)17-33;1-17(10-20,11-21)14-8-7-12(9-15(14)18)19-16(22)23-13-5-3-2-4-6-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-8,11,13-15,32-33H,9-10,12,16-17H2,1-4H3;2-9,20-21H,10-11H2,1H3,(H,19,22);4-8H,9,16H2,1-3H3
InChIKeyHBRMBZMBFXLXCZ-UHFFFAOYSA-N
XLogP10.91
TPSA197.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001070.12
LogP ≤ 510.91
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate?
The IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate (CID 158431280) is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate.
What is the SMILES notation for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate?
The canonical SMILES for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate is CC(C)(C)c1cc(CCC(=O)Cc2ccc(C(C)(CO)CO)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CC(CO)(CO)c1ccc(NC(=O)Oc2ccccc2)cc1F.
What is the InChIKey of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate?
The InChIKey is HBRMBZMBFXLXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O3.C17H18FNO4.C14H18ClN3/c1-26(2,3)25-15-21(31(30-25)20-7-5-6-19(28)14-20)9-10-22(34)12-18-8-11-23(24(29)13-18)27(4,16-32)17-33;1-17(10-20,11-21)14-8-7-12(9-15(14)18)19-16(22)23-13-5-3-2-4-6-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-8,11,13-15,32-33H,9-10,12,16-17H2,1-4H3;2-9,20-21H,10-11H2,1H3,(H,19,22);4-8H,9,16H2,1-3H3.
What are the key properties of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate?
4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate has a molecular weight of 1070.12 g/mol, XLogP of 10.91, 16 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)-3-fluorophenyl]carbamate is sourced from PubChem (CID 158431280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).