(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C17H29ClN4O — CID 120933798

IUPAC(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCC1CCCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl
InChIInChI=1S/C17H28N4O.ClH/c1-3-12-5-4-6-14(7-12)20-17(22)16-10-18-9-15(16)13-8-19-21(2)11-13;/h8,11-12,14-16,18H,3-7,9-10H2,1-2H3,(H,20,22);1H/t12?,14?,15-,16+;/m1./s1
InChIKeyYBWMCZULPSSMGR-RSOJSUNWSA-N
MW340.90 g/mol
LogP2.23
Rot. Bonds4

About (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120933798) has the molecular formula C17H29ClN4O and a molecular weight of 340.90 g/mol. Its IUPAC name is (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120933798
Molecular FormulaC17H29ClN4O
Molecular Weight340.90 g/mol
Exact Mass340.20
IUPAC Name(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCCC1CCCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl
InChIInChI=1S/C17H28N4O.ClH/c1-3-12-5-4-6-14(7-12)20-17(22)16-10-18-9-15(16)13-8-19-21(2)11-13;/h8,11-12,14-16,18H,3-7,9-10H2,1-2H3,(H,20,22);1H/t12?,14?,15-,16+;/m1./s1
InChIKeyYBWMCZULPSSMGR-RSOJSUNWSA-N
XLogP2.23
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-cyclobutyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120924751
(3R,4S)-N-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920204
(3R,4S)-N-(3-methylcyclobutyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120933475
(3R,4S)-N-[4-(2-methylbutan-2-yl)cyclohexyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919648
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(4-propan-2-ylcyclohexyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120936219
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-(2-methylcyclopropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925495
(3R,4S)-N-(1-cyclopropylpyrrolidin-3-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940157
(2-ethylpyrrolidin-1-yl)-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanone;hydrochloride
CID 120927191
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
2-cyclopentyl-N-[1-[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]acetamide;hydrochloride
CID 120932086
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(1-phenylpiperidin-3-yl)pyrrolidine-3-carboxamide
CID 120941945

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120933798) is (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is CCC1CCCC(NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)C1.Cl.
What is the InChIKey of (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is YBWMCZULPSSMGR-RSOJSUNWSA-N. The full InChI is InChI=1S/C17H28N4O.ClH/c1-3-12-5-4-6-14(7-12)20-17(22)16-10-18-9-15(16)13-8-19-21(2)11-13;/h8,11-12,14-16,18H,3-7,9-10H2,1-2H3,(H,20,22);1H/t12?,14?,15-,16+;/m1./s1.
What are the key properties of (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 340.90 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3-ethylcyclohexyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120933798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).