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

C58H70Cl2N6O7 — CID 158633619

IUPAC4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(C(C)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CC(CO)(CO)c1ccc(NC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C27H33ClN2O3.C17H19NO4.C14H18ClN3/c1-26(2,3)25-16-23(30(29-25)22-7-5-6-21(28)15-22)12-13-24(33)14-19-8-10-20(11-9-19)27(4,17-31)18-32;1-17(11-19,12-20)13-7-9-14(10-8-13)18-16(21)22-15-5-3-2-4-6-15;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-11,15-16,31-32H,12-14,17-18H2,1-4H3;2-10,19-20H,11-12H2,1H3,(H,18,21);4-8H,9,16H2,1-3H3
InChIKeyHZMMFDYOBOWSFI-UHFFFAOYSA-N
MW1034.14 g/mol
LogP10.63
Rot. Bonds16

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

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate (PubChem CID 158633619) has the molecular formula C58H70Cl2N6O7 and a molecular weight of 1034.14 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)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate
PubChem CID158633619
Molecular FormulaC58H70Cl2N6O7
Molecular Weight1034.14 g/mol
Exact Mass1032.47
IUPAC Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(C(C)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CC(CO)(CO)c1ccc(NC(=O)Oc2ccccc2)cc1
InChIInChI=1S/C27H33ClN2O3.C17H19NO4.C14H18ClN3/c1-26(2,3)25-16-23(30(29-25)22-7-5-6-21(28)15-22)12-13-24(33)14-19-8-10-20(11-9-19)27(4,17-31)18-32;1-17(11-19,12-20)13-7-9-14(10-8-13)18-16(21)22-15-5-3-2-4-6-15;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-11,15-16,31-32H,12-14,17-18H2,1-4H3;2-10,19-20H,11-12H2,1H3,(H,18,21);4-8H,9,16H2,1-3H3
InChIKeyHZMMFDYOBOWSFI-UHFFFAOYSA-N
XLogP10.63
TPSA197.98 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001034.14
LogP ≤ 510.63
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)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]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)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate?
The IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate (CID 158633619) is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]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)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate?
The canonical SMILES for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate is CC(C)(C)c1cc(CCC(=O)Cc2ccc(C(C)(CO)CO)cc2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.CC(CO)(CO)c1ccc(NC(=O)Oc2ccccc2)cc1.
What is the InChIKey of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate?
The InChIKey is HZMMFDYOBOWSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O3.C17H19NO4.C14H18ClN3/c1-26(2,3)25-16-23(30(29-25)22-7-5-6-21(28)15-22)12-13-24(33)14-19-8-10-20(11-9-19)27(4,17-31)18-32;1-17(11-19,12-20)13-7-9-14(10-8-13)18-16(21)22-15-5-3-2-4-6-15;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h5-11,15-16,31-32H,12-14,17-18H2,1-4H3;2-10,19-20H,11-12H2,1H3,(H,18,21);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)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate?
4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate has a molecular weight of 1034.14 g/mol, XLogP of 10.63, 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)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[4-(1,3-dihydroxy-2-methylpropan-2-yl)phenyl]carbamate is sourced from PubChem (CID 158633619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).