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

C54H60Cl2F2N6O5 — CID 160831737

IUPAC4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Nc1ccc(CCO)c(F)c1)Oc1ccccc1
InChIInChI=1S/C25H28ClFN2O2.C15H14FNO3.C14H18ClN3/c1-25(2,3)24-16-21(29(28-24)20-6-4-5-19(26)15-20)9-10-22(31)13-17-7-8-18(11-12-30)23(27)14-17;16-14-10-12(7-6-11(14)8-9-18)17-15(19)20-13-4-2-1-3-5-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h4-8,14-16,30H,9-13H2,1-3H3;1-7,10,18H,8-9H2,(H,17,19);4-8H,9,16H2,1-3H3
InChIKeySGWPWQJQSFSKIT-UHFFFAOYSA-N
MW982.01 g/mol
LogP11.49
Rot. Bonds14

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

4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate (PubChem CID 160831737) has the molecular formula C54H60Cl2F2N6O5 and a molecular weight of 982.01 g/mol. Its IUPAC name is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate.

Molecular Properties

Compound Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate
PubChem CID160831737
Molecular FormulaC54H60Cl2F2N6O5
Molecular Weight982.01 g/mol
Exact Mass980.40
IUPAC Name4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate
SMILESCC(C)(C)c1cc(CCC(=O)Cc2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Nc1ccc(CCO)c(F)c1)Oc1ccccc1
InChIInChI=1S/C25H28ClFN2O2.C15H14FNO3.C14H18ClN3/c1-25(2,3)24-16-21(29(28-24)20-6-4-5-19(26)15-20)9-10-22(31)13-17-7-8-18(11-12-30)23(27)14-17;16-14-10-12(7-6-11(14)8-9-18)17-15(19)20-13-4-2-1-3-5-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h4-8,14-16,30H,9-13H2,1-3H3;1-7,10,18H,8-9H2,(H,17,19);4-8H,9,16H2,1-3H3
InChIKeySGWPWQJQSFSKIT-UHFFFAOYSA-N
XLogP11.49
TPSA157.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500982.01
LogP ≤ 511.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)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-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate?
The IUPAC name of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate (CID 160831737) is 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate.
What is the SMILES notation for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate?
The canonical SMILES for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate is CC(C)(C)c1cc(CCC(=O)Cc2ccc(CCO)c(F)c2)n(-c2cccc(Cl)c2)n1.CC(C)(C)c1cc(CN)n(-c2cccc(Cl)c2)n1.O=C(Nc1ccc(CCO)c(F)c1)Oc1ccccc1.
What is the InChIKey of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate?
The InChIKey is SGWPWQJQSFSKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN2O2.C15H14FNO3.C14H18ClN3/c1-25(2,3)24-16-21(29(28-24)20-6-4-5-19(26)15-20)9-10-22(31)13-17-7-8-18(11-12-30)23(27)14-17;16-14-10-12(7-6-11(14)8-9-18)17-15(19)20-13-4-2-1-3-5-13;1-14(2,3)13-8-12(9-16)18(17-13)11-6-4-5-10(15)7-11/h4-8,14-16,30H,9-13H2,1-3H3;1-7,10,18H,8-9H2,(H,17,19);4-8H,9,16H2,1-3H3.
What are the key properties of 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate?
4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate has a molecular weight of 982.01 g/mol, XLogP of 11.49, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]-1-[3-fluoro-4-(2-hydroxyethyl)phenyl]butan-2-one;[3-tert-butyl-1-(3-chlorophenyl)pyrazol-5-yl]methanamine;phenyl N-[3-fluoro-4-(2-hydroxyethyl)phenyl]carbamate is sourced from PubChem (CID 160831737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).