(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

C21H23N5O — CID 120942144

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(-c3ccncc3)cc2)cn1
InChIInChI=1S/C21H23N5O/c1-26-14-18(11-25-26)19-12-23-13-20(19)21(27)24-10-15-2-4-16(5-3-15)17-6-8-22-9-7-17/h2-9,11,14,19-20,23H,10,12-13H2,1H3,(H,24,27)/t19-,20+/m1/s1
InChIKeyIUNWWOAOBZMTOT-UXHICEINSA-N
MW361.45 g/mol
LogP2.10
Rot. Bonds5

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (PubChem CID 120942144) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
PubChem CID120942144
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(-c3ccncc3)cc2)cn1
InChIInChI=1S/C21H23N5O/c1-26-14-18(11-25-26)19-12-23-13-20(19)21(27)24-10-15-2-4-16(5-3-15)17-6-8-22-9-7-17/h2-9,11,14,19-20,23H,10,12-13H2,1H3,(H,24,27)/t19-,20+/m1/s1
InChIKeyIUNWWOAOBZMTOT-UXHICEINSA-N
XLogP2.10
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921136
(3R,4S)-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922738
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924767
(3R,4S)-N-[[4-(ethoxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923555
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-phenoxyphenyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924527
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-propoxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 120922967
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methyl-5-pyridin-4-ylphenyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120940718
(3R,4S)-N-[[4-(ethylsulfamoyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120937469
(3R,4S)-N-[(4-bromo-3-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120928577
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide
CID 120917720
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120924759

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide (CID 120942144) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)NCc2ccc(-c3ccncc3)cc2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is IUNWWOAOBZMTOT-UXHICEINSA-N. The full InChI is InChI=1S/C21H23N5O/c1-26-14-18(11-25-26)19-12-23-13-20(19)21(27)24-10-15-2-4-16(5-3-15)17-6-8-22-9-7-17/h2-9,11,14,19-20,23H,10,12-13H2,1H3,(H,24,27)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[(4-pyridin-4-ylphenyl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120942144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).