(3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C22H31ClN4O2 — CID 120933997

IUPAC(3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(C2OCCCC2CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-15-5-7-16(8-6-15)21-17(4-3-9-28-21)10-24-22(27)20-13-23-12-19(20)18-11-25-26(2)14-18;/h5-8,11,14,17,19-21,23H,3-4,9-10,12-13H2,1-2H3,(H,24,27);1H/t17?,19-,20+,21?;/m1./s1
InChIKeyPUWCAGVRUGFNGX-RTOWUWACSA-N
MW418.97 g/mol
LogP2.74
Rot. Bonds5

About (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120933997) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120933997
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name(3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(C2OCCCC2CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl
InChIInChI=1S/C22H30N4O2.ClH/c1-15-5-7-16(8-6-15)21-17(4-3-9-28-21)10-24-22(27)20-13-23-12-19(20)18-11-25-26(2)14-18;/h5-8,11,14,17,19-21,23H,3-4,9-10,12-13H2,1-2H3,(H,24,27);1H/t17?,19-,20+,21?;/m1./s1
InChIKeyPUWCAGVRUGFNGX-RTOWUWACSA-N
XLogP2.74
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 120920996
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-3-carboxamide
CID 119794651
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119329797
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(5-methyl-2-pyridinyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120937737
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2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111620744
N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-piperidin-4-yltriazole-4-carboxamide;hydrochloride
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(3R,4S)-N-[2-(4-methylphenoxy)propyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924574
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
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(3R,4S)-N-[[1-(4-methylphenyl)sulfanylcyclopentyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120933997) is (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(C2OCCCC2CNC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl.
What is the InChIKey of (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is PUWCAGVRUGFNGX-RTOWUWACSA-N. The full InChI is InChI=1S/C22H30N4O2.ClH/c1-15-5-7-16(8-6-15)21-17(4-3-9-28-21)10-24-22(27)20-13-23-12-19(20)18-11-25-26(2)14-18;/h5-8,11,14,17,19-21,23H,3-4,9-10,12-13H2,1-2H3,(H,24,27);1H/t17?,19-,20+,21?;/m1./s1.
What are the key properties of (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[[2-(4-methylphenyl)oxan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120933997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).