[1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

C21H22ClFN4O2S — CID 68745632

IUPAC[1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)NC(=O)O
InChIInChI=1S/C21H22ClFN4O2S/c1-21(2,3)18(25-20(28)29)10-14-11-19(30-15-5-4-8-24-12-15)27(26-14)17-9-13(23)6-7-16(17)22/h4-9,11-12,18,25H,10H2,1-3H3,(H,28,29)
InChIKeyPCJBKHOMIDQOEE-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.44
Rot. Bonds6

About [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid

[1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 68745632) has the molecular formula C21H22ClFN4O2S and a molecular weight of 448.95 g/mol. Its IUPAC name is [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID68745632
Molecular FormulaC21H22ClFN4O2S
Molecular Weight448.95 g/mol
Exact Mass448.11
IUPAC Name[1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)NC(=O)O
InChIInChI=1S/C21H22ClFN4O2S/c1-21(2,3)18(25-20(28)29)10-14-11-19(30-15-5-4-8-24-12-15)27(26-14)17-9-13(23)6-7-16(17)22/h4-9,11-12,18,25H,10H2,1-3H3,(H,28,29)
InChIKeyPCJBKHOMIDQOEE-UHFFFAOYSA-N
XLogP5.44
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid (CID 68745632) is [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(Sc2cccnc2)n(-c2cc(F)ccc2Cl)n1)NC(=O)O.
What is the InChIKey of [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is PCJBKHOMIDQOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O2S/c1-21(2,3)18(25-20(28)29)10-14-11-19(30-15-5-4-8-24-12-15)27(26-14)17-9-13(23)6-7-16(17)22/h4-9,11-12,18,25H,10H2,1-3H3,(H,28,29).
What are the key properties of [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid?
[1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 448.95 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 68745632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).