(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C19H25N5O2 — CID 120922462

IUPAC(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C19H25N5O2/c1-12(14-5-4-6-16(7-14)23-13(2)25)22-19(26)18-10-20-9-17(18)15-8-21-24(3)11-15/h4-8,11-12,17-18,20H,9-10H2,1-3H3,(H,22,26)(H,23,25)/t12?,17-,18+/m1/s1
InChIKeyZWDPGTFBFRAZNU-ALTJMEPPSA-N
MW355.44 g/mol
LogP1.56
Rot. Bonds5

About (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120922462) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120922462
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Name(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCC(=O)Nc1cccc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1
InChIInChI=1S/C19H25N5O2/c1-12(14-5-4-6-16(7-14)23-13(2)25)22-19(26)18-10-20-9-17(18)15-8-21-24(3)11-15/h4-8,11-12,17-18,20H,9-10H2,1-3H3,(H,22,26)(H,23,25)/t12?,17-,18+/m1/s1
InChIKeyZWDPGTFBFRAZNU-ALTJMEPPSA-N
XLogP1.56
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 120933170
(3R,4S)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923839
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890
(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919775
(3R,4S)-N-benzhydryl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917707
(3R,4S)-N-[1-(2-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918960
(3R,4S)-N-(2-amino-2-oxo-1-phenylethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120920557

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120922462) is (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is CC(=O)Nc1cccc(C(C)NC(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)c1.
What is the InChIKey of (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is ZWDPGTFBFRAZNU-ALTJMEPPSA-N. The full InChI is InChI=1S/C19H25N5O2/c1-12(14-5-4-6-16(7-14)23-13(2)25)22-19(26)18-10-20-9-17(18)15-8-21-24(3)11-15/h4-8,11-12,17-18,20H,9-10H2,1-3H3,(H,22,26)(H,23,25)/t12?,17-,18+/m1/s1.
What are the key properties of (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 355.44 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120922462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).