2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

C16H17N3O3S — CID 119240713

IUPAC2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(NC(=O)c2cc(C3CC3)[nH]n2)c1
InChIInChI=1S/C16H17N3O3S/c20-15(21)9-23-8-10-2-1-3-12(6-10)17-16(22)14-7-13(18-19-14)11-4-5-11/h1-3,6-7,11H,4-5,8-9H2,(H,17,22)(H,18,19)(H,20,21)
InChIKeyGKRLVMZVTXIYAA-UHFFFAOYSA-N
MW331.40 g/mol
LogP2.86
Rot. Bonds7

About 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid

2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (PubChem CID 119240713) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
PubChem CID119240713
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
SMILESO=C(O)CSCc1cccc(NC(=O)c2cc(C3CC3)[nH]n2)c1
InChIInChI=1S/C16H17N3O3S/c20-15(21)9-23-8-10-2-1-3-12(6-10)17-16(22)14-7-13(18-19-14)11-4-5-11/h1-3,6-7,11H,4-5,8-9H2,(H,17,22)(H,18,19)(H,20,21)
InChIKeyGKRLVMZVTXIYAA-UHFFFAOYSA-N
XLogP2.86
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chlorophenyl)-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 39154401
2-[[3-[(3,4-dimethyl-6-oxo-1H-pyridazine-5-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240638
5-cyclopropyl-N-pyridin-3-yl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154893001
3-[4-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541340
2-[[3-[(2-cyclopentyl-2-methylpropanoyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526262
2-[[3-[2-(oxan-4-yl)propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 120687584
3-[[3-[(5-cyclopropyl-1-methylpyrazole-4-carbonyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 120526348
2-[[3-[(1-methylcyclobutanecarbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 120526278
5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide
CID 145039700
5-cyclopropyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazole-3-carboxamide
CID 37043755
N-(3-chloro-2-methylphenyl)-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 40654834
2-[[3-[3-[(2-phenylacetyl)amino]propanoylamino]phenyl]methylsulfanyl]acetic acid
CID 119240599

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The IUPAC name of 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid (CID 119240713) is 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid.
What is the SMILES notation for 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The canonical SMILES for 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is O=C(O)CSCc1cccc(NC(=O)c2cc(C3CC3)[nH]n2)c1.
What is the InChIKey of 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
The InChIKey is GKRLVMZVTXIYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c20-15(21)9-23-8-10-2-1-3-12(6-10)17-16(22)14-7-13(18-19-14)11-4-5-11/h1-3,6-7,11H,4-5,8-9H2,(H,17,22)(H,18,19)(H,20,21).
What are the key properties of 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid?
2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid has a molecular weight of 331.40 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid is sourced from PubChem (CID 119240713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).