N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide

C21H18ClN5O — CID 99741498

IUPACN-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1
InChIInChI=1S/C21H18ClN5O/c22-17-7-5-15(6-8-17)19-11-20(26-25-19)27-10-9-18(13-27)24-21(28)16-3-1-14(12-23)2-4-16/h1-8,11,18H,9-10,13H2,(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyHHELGUUSPOXNJJ-SFHVURJKSA-N
MW391.86 g/mol
LogP3.61
Rot. Bonds4

About N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide

N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide (PubChem CID 99741498) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide
PubChem CID99741498
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC NameN-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide
SMILESN#Cc1ccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1
InChIInChI=1S/C21H18ClN5O/c22-17-7-5-15(6-8-17)19-11-20(26-25-19)27-10-9-18(13-27)24-21(28)16-3-1-14(12-23)2-4-16/h1-8,11,18H,9-10,13H2,(H,24,28)(H,25,26)/t18-/m0/s1
InChIKeyHHELGUUSPOXNJJ-SFHVURJKSA-N
XLogP3.61
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-cyanobenzamide
CID 99741515
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]pyridine-4-carboxamide
CID 99741299
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-(dimethylamino)benzamide
CID 99741297
4-acetamido-N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 91888039
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
CID 99741527
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-1,3-benzodioxole-5-carboxamide
CID 99741271
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
CID 91888027
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-(dimethylamino)benzamide
CID 99741295
4-chloro-N-[(3S)-1-(5-thiophen-2-yl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 99741662
3-chloro-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741552

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide?
The IUPAC name of N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide (CID 99741498) is N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide.
What is the SMILES notation for N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide?
The canonical SMILES for N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide is N#Cc1ccc(C(=O)N[C@H]2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)cc1.
What is the InChIKey of N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide?
The InChIKey is HHELGUUSPOXNJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-17-7-5-15(6-8-17)19-11-20(26-25-19)27-10-9-18(13-27)24-21(28)16-3-1-14(12-23)2-4-16/h1-8,11,18H,9-10,13H2,(H,24,28)(H,25,26)/t18-/m0/s1.
What are the key properties of N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide?
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide has a molecular weight of 391.86 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-4-cyanobenzamide is sourced from PubChem (CID 99741498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).