N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

C16H17N5O2 — CID 134363571

IUPACN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)N[C@@H]2CCN(C#N)C2)[nH]n1
InChIInChI=1S/C16H17N5O2/c1-23-15-5-3-2-4-12(15)13-8-14(20-19-13)16(22)18-11-6-7-21(9-11)10-17/h2-5,8,11H,6-7,9H2,1H3,(H,18,22)(H,19,20)/t11-/m1/s1
InChIKeyQCVRXEDPMWDIQS-LLVKDONJSA-N
MW311.34 g/mol
LogP1.37
Rot. Bonds4

About N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide

N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 134363571) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID134363571
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC NameN-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)N[C@@H]2CCN(C#N)C2)[nH]n1
InChIInChI=1S/C16H17N5O2/c1-23-15-5-3-2-4-12(15)13-8-14(20-19-13)16(22)18-11-6-7-21(9-11)10-17/h2-5,8,11H,6-7,9H2,1H3,(H,18,22)(H,19,20)/t11-/m1/s1
InChIKeyQCVRXEDPMWDIQS-LLVKDONJSA-N
XLogP1.37
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxyphenyl)-1H-pyrazole-5-carbohydrazide
CID 760982
5-(2-hydroxy-3,5-dimethylphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 2031826
5-(4-Methoxyphenyl)-1H-pyrazole-3-carboxylic acid hydrazide
CID 801126
Ethyl 4-[4-(2-methoxyphenyl)-3-methyl-6-oxo-2,4-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoate
CID 3826960
(2,4-Dihydrochromeno[4,3-c]pyrazol-3-yl)(pyrrolidin-1-yl)methanone
CID 16654607
3-(4-methoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027678
3-(3,4-dimethoxyphenyl)-N-(6-sulfanylhexyl)-1H-pyrazole-5-carboxamide
CID 127027679
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-methoxyphenyl)pyrazole-3-carboxamide
CID 129226287
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2-fluoro-6-methoxyphenyl)pyrazole-3-carboxamide
CID 129226774
5-(2-hydroxyphenyl)-N-(4-methoxybenzyl)-1H-pyrazole-3-carboxamide
CID 666046
3-(4-ethoxyphenyl)-N-[(1-methyl-4-piperidinylidene)amino]-1H-pyrazole-5-carboxamide
CID 4593003
4-(2,4-dimethoxyphenyl)-3-methyl-4,5-dihydro-2H-pyrrolo[3,4-c]pyrazol-6-one
CID 5309036

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide (CID 134363571) is N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is COc1ccccc1-c1cc(C(=O)N[C@@H]2CCN(C#N)C2)[nH]n1.
What is the InChIKey of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is QCVRXEDPMWDIQS-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-23-15-5-3-2-4-12(15)13-8-14(20-19-13)16(22)18-11-6-7-21(9-11)10-17/h2-5,8,11H,6-7,9H2,1H3,(H,18,22)(H,19,20)/t11-/m1/s1.
What are the key properties of N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide?
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 311.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(2-methoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 134363571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).