N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

C21H19ClN4O3 — CID 99741271

IUPACN-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19ClN4O3/c22-15-4-1-13(2-5-15)17-10-20(25-24-17)26-8-7-16(11-26)23-21(27)14-3-6-18-19(9-14)29-12-28-18/h1-6,9-10,16H,7-8,11-12H2,(H,23,27)(H,24,25)/t16-/m1/s1
InChIKeyRZOLNNMEAILIKS-MRXNPFEDSA-N
MW410.86 g/mol
LogP3.47
Rot. Bonds4

About N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide

N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 99741271) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID99741271
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC NameN-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19ClN4O3/c22-15-4-1-13(2-5-15)17-10-20(25-24-17)26-8-7-16(11-26)23-21(27)14-3-6-18-19(9-14)29-12-28-18/h1-6,9-10,16H,7-8,11-12H2,(H,23,27)(H,24,25)/t16-/m1/s1
InChIKeyRZOLNNMEAILIKS-MRXNPFEDSA-N
XLogP3.47
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 91888188
N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]piperidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 99741002
4-bromo-N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99744827
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-(dimethylamino)benzamide
CID 99741297
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
CID 99741527
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 99741299
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
4-acetamido-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888039
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide
CID 99741498
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-(dimethylamino)benzamide
CID 99741295
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-cyanobenzamide
CID 99741515
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
CID 91888027

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide (CID 99741271) is N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is O=C(N[C@@H]1CCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)C1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is RZOLNNMEAILIKS-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c22-15-4-1-13(2-5-15)17-10-20(25-24-17)26-8-7-16(11-26)23-21(27)14-3-6-18-19(9-14)29-12-28-18/h1-6,9-10,16H,7-8,11-12H2,(H,23,27)(H,24,25)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide?
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 410.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 99741271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).