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

C21H21ClN4O2 — CID 91888027

IUPACN-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)c1
InChIInChI=1S/C21H21ClN4O2/c1-28-18-4-2-3-15(11-18)21(27)23-17-9-10-26(13-17)20-12-19(24-25-20)14-5-7-16(22)8-6-14/h2-8,11-12,17H,9-10,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyBUEAZXQHWDDGPZ-UHFFFAOYSA-N
MW396.88 g/mol
LogP3.75
Rot. Bonds5

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

N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide (PubChem CID 91888027) has the molecular formula C21H21ClN4O2 and a molecular weight of 396.88 g/mol. Its IUPAC name is N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
PubChem CID91888027
Molecular FormulaC21H21ClN4O2
Molecular Weight396.88 g/mol
Exact Mass396.14
IUPAC NameN-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)c1
InChIInChI=1S/C21H21ClN4O2/c1-28-18-4-2-3-15(11-18)21(27)23-17-9-10-26(13-17)20-12-19(24-25-20)14-5-7-16(22)8-6-14/h2-8,11-12,17H,9-10,13H2,1H3,(H,23,27)(H,24,25)
InChIKeyBUEAZXQHWDDGPZ-UHFFFAOYSA-N
XLogP3.75
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-N-[1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]piperidin-4-yl]benzamide
CID 75528323
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3,4-dimethoxybenzamide
CID 91888020
3-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)piperidin-4-yl]benzamide
CID 75528481
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-(dimethylamino)benzamide
CID 99741295
3-bromo-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741798
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-cyanobenzamide
CID 99741515
3,4-difluoro-N-[(3R)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741777
3-(dimethylamino)-N-[(3S)-1-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741492
3-chloro-N-[(3S)-1-[5-(4-fluorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]benzamide
CID 99741552
N-[(3R)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-fluoro-4-methylbenzamide
CID 99741527
N-[(3S)-1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-2,3-dimethoxybenzamide
CID 99741524
4-methoxy-N-[1-(5-phenyl-1H-pyrazol-3-yl)pyrrolidin-3-yl]benzamide
CID 91914563

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide?
The IUPAC name of N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide (CID 91888027) is N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide?
The canonical SMILES for N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide is COc1cccc(C(=O)NC2CCN(c3cc(-c4ccc(Cl)cc4)[nH]n3)C2)c1.
What is the InChIKey of N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide?
The InChIKey is BUEAZXQHWDDGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2/c1-28-18-4-2-3-15(11-18)21(27)23-17-9-10-26(13-17)20-12-19(24-25-20)14-5-7-16(22)8-6-14/h2-8,11-12,17H,9-10,13H2,1H3,(H,23,27)(H,24,25).
What are the key properties of N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide?
N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide has a molecular weight of 396.88 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pyrrolidin-3-yl]-3-methoxybenzamide is sourced from PubChem (CID 91888027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).