(3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C17H28N4O2 — CID 120934837

IUPAC(3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCC2(C)CCCCC2O)cn1
InChIInChI=1S/C17H28N4O2/c1-17(6-4-3-5-15(17)22)11-19-16(23)14-9-18-8-13(14)12-7-20-21(2)10-12/h7,10,13-15,18,22H,3-6,8-9,11H2,1-2H3,(H,19,23)/t13-,14+,15?,17?/m1/s1
InChIKeyAEZPFVLMYCZXHT-JFBXJRRNSA-N
MW320.44 g/mol
LogP0.78
Rot. Bonds4

About (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120934837) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120934837
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Name(3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCC2(C)CCCCC2O)cn1
InChIInChI=1S/C17H28N4O2/c1-17(6-4-3-5-15(17)22)11-19-16(23)14-9-18-8-13(14)12-7-20-21(2)10-12/h7,10,13-15,18,22H,3-6,8-9,11H2,1-2H3,(H,19,23)/t13-,14+,15?,17?/m1/s1
InChIKeyAEZPFVLMYCZXHT-JFBXJRRNSA-N
XLogP0.78
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[(1-ethylcyclopentyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936251
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-propylcyclobutyl)methyl]pyrrolidine-3-carboxamide
CID 120937441
(3R,4S)-N-[[1-(dimethylamino)cyclohexyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918491
(3R,4S)-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120936257
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclopentyl)methyl]pyrrolidine-3-carboxamide
CID 120920463
(3R,4S)-N-[[1-(2-ethoxyethyl)cyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936244
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120920625
(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937195
(3R,4S)-N-(cyclopropylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920996
(3R,4S)-N-[(2-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927889
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-N-(3-cyclohexylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935798

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120934837) is (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCC2(C)CCCCC2O)cn1.
What is the InChIKey of (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is AEZPFVLMYCZXHT-JFBXJRRNSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-17(6-4-3-5-15(17)22)11-19-16(23)14-9-18-8-13(14)12-7-20-21(2)10-12/h7,10,13-15,18,22H,3-6,8-9,11H2,1-2H3,(H,19,23)/t13-,14+,15?,17?/m1/s1.
What are the key properties of (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 320.44 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[(2-hydroxy-1-methylcyclohexyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120934837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).