(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

C18H22N4O2 — CID 120930221

IUPAC(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3c(c2)CCCO3)cn1
InChIInChI=1S/C18H22N4O2/c1-22-11-13(8-20-22)15-9-19-10-16(15)18(23)21-14-4-5-17-12(7-14)3-2-6-24-17/h4-5,7-8,11,15-16,19H,2-3,6,9-10H2,1H3,(H,21,23)/t15-,16+/m1/s1
InChIKeySJQUECLXZSXPMB-CVEARBPZSA-N
MW326.40 g/mol
LogP1.69
Rot. Bonds3

About (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide

(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (PubChem CID 120930221) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
PubChem CID120930221
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
SMILESCn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3c(c2)CCCO3)cn1
InChIInChI=1S/C18H22N4O2/c1-22-11-13(8-20-22)15-9-19-10-16(15)18(23)21-14-4-5-17-12(7-14)3-2-6-24-17/h4-5,7-8,11,15-16,19H,2-3,6,9-10H2,1H3,(H,21,23)/t15-,16+/m1/s1
InChIKeySJQUECLXZSXPMB-CVEARBPZSA-N
XLogP1.69
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120932206
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923653
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917505
(3R,4S)-N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120931090
(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929758
(3R,4S)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920374
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927107
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[3-(morpholine-4-carbonyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120922668

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide (CID 120930221) is (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3c(c2)CCCO3)cn1.
What is the InChIKey of (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is SJQUECLXZSXPMB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-22-11-13(8-20-22)15-9-19-10-16(15)18(23)21-14-4-5-17-12(7-14)3-2-6-24-17/h4-5,7-8,11,15-16,19H,2-3,6,9-10H2,1H3,(H,21,23)/t15-,16+/m1/s1.
What are the key properties of (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide?
(3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(3,4-dihydro-2H-chromen-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120930221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).