5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide

C17H16N6OS — CID 145039700

IUPAC5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(SNc2ncccn2)cc1)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H16N6OS/c24-16(15-10-14(21-22-15)11-2-3-11)20-12-4-6-13(7-5-12)25-23-17-18-8-1-9-19-17/h1,4-11H,2-3H2,(H,20,24)(H,21,22)(H,18,19,23)
InChIKeyQBHZWXSVCIWZQT-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.45
Rot. Bonds6

About 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide

5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide (PubChem CID 145039700) has the molecular formula C17H16N6OS and a molecular weight of 352.42 g/mol. Its IUPAC name is 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide
PubChem CID145039700
Molecular FormulaC17H16N6OS
Molecular Weight352.42 g/mol
Exact Mass352.11
IUPAC Name5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide
SMILESO=C(Nc1ccc(SNc2ncccn2)cc1)c1cc(C2CC2)[nH]n1
InChIInChI=1S/C17H16N6OS/c24-16(15-10-14(21-22-15)11-2-3-11)20-12-4-6-13(7-5-12)25-23-17-18-8-1-9-19-17/h1,4-11H,2-3H2,(H,20,24)(H,21,22)(H,18,19,23)
InChIKeyQBHZWXSVCIWZQT-UHFFFAOYSA-N
XLogP3.45
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-5-cyclopropyl-1H-pyrazole-3-carboxamide
CID 39154401
N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-1,2,4-triazole-5-carboxamide
CID 145039639
5-cyclopropyl-N-[4-(3-methylphenoxy)phenyl]-1H-pyrazole-3-carboxamide
CID 46582218
3-[4-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]-2-methylpropanoic acid
CID 120541340
5-cyclopropyl-N-pyridin-3-yl-1H-pyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154893001
4-methyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]benzamide
CID 145039658
5-cyclopropyl-N-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-pyrazole-3-carboxamide
CID 37043755
2-[[3-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240713
5-cyclopropyl-N-[4-[(1R)-1-morpholin-4-ylethyl]phenyl]-1H-pyrazole-3-carboxamide
CID 95621160
ethyl (E)-3-[4-[(5-cyclopropyl-1H-pyrazole-3-carbonyl)amino]phenyl]prop-2-enoate
CID 39191562
5-cyclopropyl-N-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]-1H-pyrazole-3-carboxamide
CID 91889053
5-cyclopropyl-N-(1-pyridin-2-ylethyl)-1H-pyrazole-3-carboxamide
CID 43057191

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide (CID 145039700) is 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide is O=C(Nc1ccc(SNc2ncccn2)cc1)c1cc(C2CC2)[nH]n1.
What is the InChIKey of 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide?
The InChIKey is QBHZWXSVCIWZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6OS/c24-16(15-10-14(21-22-15)11-2-3-11)20-12-4-6-13(7-5-12)25-23-17-18-8-1-9-19-17/h1,4-11H,2-3H2,(H,20,24)(H,21,22)(H,18,19,23).
What are the key properties of 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide?
5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-N-[4-(pyrimidin-2-ylamino)sulfanylphenyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 145039700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).