(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid

C15H19ClN4O3 — CID 118897497

IUPAC(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid
SMILESCC(C)(C)C(O)CN(C(=O)O)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H19ClN4O3/c1-15(2,3)12(21)9-19(14(22)23)11-8-20(18-13(11)16)10-5-4-6-17-7-10/h4-8,12,21H,9H2,1-3H3,(H,22,23)
InChIKeyVYPIKLHHDZNCJH-UHFFFAOYSA-N
MW338.80 g/mol
LogP2.81
Rot. Bonds4

About (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid

(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid (PubChem CID 118897497) has the molecular formula C15H19ClN4O3 and a molecular weight of 338.80 g/mol. Its IUPAC name is (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid.

Molecular Properties

Compound Name(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid
PubChem CID118897497
Molecular FormulaC15H19ClN4O3
Molecular Weight338.80 g/mol
Exact Mass338.11
IUPAC Name(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid
SMILESCC(C)(C)C(O)CN(C(=O)O)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C15H19ClN4O3/c1-15(2,3)12(21)9-19(14(22)23)11-8-20(18-13(11)16)10-5-4-6-17-7-10/h4-8,12,21H,9H2,1-3H3,(H,22,23)
InChIKeyVYPIKLHHDZNCJH-UHFFFAOYSA-N
XLogP2.81
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-3-oxopropyl]-propylcarbamic acid
CID 118023775
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-4,4,4-trifluorobut-2-enamide
CID 123277810
2-(4-chlorophenyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide
CID 69260729
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanyl-N-propylpropanamide
CID 129156294
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-[dimethylcarbamoyl(methyl)amino]-N-ethylpropanamide
CID 118023159
2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate
CID 86700580
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-(2-methyl-3-methylsulfanylpropanoyl)-3-methylsulfanylpropanamide
CID 90359861
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2,2-trimethyl-3-methylsulfanylpropanamide
CID 86705839
4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylic acid
CID 118023582
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-phenylsulfanylprop-2-enamide
CID 123903627
N-[1-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylamino]-1-oxopropan-2-yl]-3,3,3-trifluoro-N-methylpropanamide
CID 118023677
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate
CID 90359856

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid?
The IUPAC name of (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid (CID 118897497) is (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid.
What is the SMILES notation for (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid?
The canonical SMILES for (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid is CC(C)(C)C(O)CN(C(=O)O)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid?
The InChIKey is VYPIKLHHDZNCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O3/c1-15(2,3)12(21)9-19(14(22)23)11-8-20(18-13(11)16)10-5-4-6-17-7-10/h4-8,12,21H,9H2,1-3H3,(H,22,23).
What are the key properties of (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid?
(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid has a molecular weight of 338.80 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-pyridin-3-ylpyrazol-4-yl)-(2-hydroxy-3,3-dimethylbutyl)carbamic acid is sourced from PubChem (CID 118897497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).