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

C21H29ClN4O2 — CID 120933779

IUPAC(3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(OC3CCCCC3)cc2)cn1
InChIInChI=1S/C21H28N4O2.ClH/c1-25-14-15(11-23-25)19-12-22-13-20(19)21(26)24-16-7-9-18(10-8-16)27-17-5-3-2-4-6-17;/h7-11,14,17,19-20,22H,2-6,12-13H2,1H3,(H,24,26);1H/t19-,20+;/m1./s1
InChIKeyMHPJUZKPSVKIFF-FDOHDBATSA-N
MW404.94 g/mol
LogP3.50
Rot. Bonds5

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

(3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120933779) has the molecular formula C21H29ClN4O2 and a molecular weight of 404.94 g/mol. Its IUPAC name is (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120933779
Molecular FormulaC21H29ClN4O2
Molecular Weight404.94 g/mol
Exact Mass404.20
IUPAC Name(3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(OC3CCCCC3)cc2)cn1
InChIInChI=1S/C21H28N4O2.ClH/c1-25-14-15(11-23-25)19-12-22-13-20(19)21(26)24-16-7-9-18(10-8-16)27-17-5-3-2-4-6-17;/h7-11,14,17,19-20,22H,2-6,12-13H2,1H3,(H,24,26);1H/t19-,20+;/m1./s1
InChIKeyMHPJUZKPSVKIFF-FDOHDBATSA-N
XLogP3.50
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.94
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-(2-cyclopentyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926136
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120917329
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
(3R,4S)-N-[4-(2,2-difluoroethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120935833
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120922716
methyl 3-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]propanoate;hydrochloride
CID 120929467
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-[4-(3-methylbutanoylamino)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921302
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-[4-(ethoxymethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120936405

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120933779) is (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(OC3CCCCC3)cc2)cn1.
What is the InChIKey of (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is MHPJUZKPSVKIFF-FDOHDBATSA-N. The full InChI is InChI=1S/C21H28N4O2.ClH/c1-25-14-15(11-23-25)19-12-22-13-20(19)21(26)24-16-7-9-18(10-8-16)27-17-5-3-2-4-6-17;/h7-11,14,17,19-20,22H,2-6,12-13H2,1H3,(H,24,26);1H/t19-,20+;/m1./s1.
What are the key properties of (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 404.94 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120933779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).