(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride

C20H27ClN4O3 — CID 120922716

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(OCC3CCCO3)cc2)cn1
InChIInChI=1S/C20H26N4O3.ClH/c1-24-12-14(9-22-24)18-10-21-11-19(18)20(25)23-15-4-6-16(7-5-15)27-13-17-3-2-8-26-17;/h4-7,9,12,17-19,21H,2-3,8,10-11,13H2,1H3,(H,23,25);1H/t17?,18-,19+;/m1./s1
InChIKeyISVBXRKGWZFDIL-SBXJSTPUSA-N
MW406.91 g/mol
LogP2.34
Rot. Bonds6

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120922716) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120922716
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(OCC3CCCO3)cc2)cn1
InChIInChI=1S/C20H26N4O3.ClH/c1-24-12-14(9-22-24)18-10-21-11-19(18)20(25)23-15-4-6-16(7-5-15)27-13-17-3-2-8-26-17;/h4-7,9,12,17-19,21H,2-3,8,10-11,13H2,1H3,(H,23,25);1H/t17?,18-,19+;/m1./s1
InChIKeyISVBXRKGWZFDIL-SBXJSTPUSA-N
XLogP2.34
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-N-(4-ethoxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917018
(3R,4S)-N-[5-fluoro-2-(oxolan-2-ylmethoxy)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120931851
methyl 2-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]acetate;hydrochloride
CID 120922724
methyl 3-[4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]phenoxy]propanoate;hydrochloride
CID 120929467
(3R,4S)-N-(4-cyclohexyloxyphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120933779
(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-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120917329
ethyl 4-[[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carbonyl]amino]benzoate
CID 120917265
[(3R,4S)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methanone;hydrochloride
CID 120936665
N-[4-(oxolan-2-ylmethoxy)phenyl]morpholine-2-carboxamide
CID 119712753
1-[3-(1-methylpyrazol-4-yl)propyl]-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]urea
CID 125177372
N-[4-(oxolan-2-ylmethoxy)phenyl]cyclobutanecarboxamide
CID 47251152

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride (CID 120922716) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc(OCC3CCCO3)cc2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is ISVBXRKGWZFDIL-SBXJSTPUSA-N. The full InChI is InChI=1S/C20H26N4O3.ClH/c1-24-12-14(9-22-24)18-10-21-11-19(18)20(25)23-15-4-6-16(7-5-15)27-13-17-3-2-8-26-17;/h4-7,9,12,17-19,21H,2-3,8,10-11,13H2,1H3,(H,23,25);1H/t17?,18-,19+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 406.91 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(oxolan-2-ylmethoxy)phenyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120922716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).