N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide

C21H18ClN5O — CID 25325592

IUPACN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc(-n2cccn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN5O/c1-26-14-12-23-20(26)19(15-3-7-17(22)8-4-15)25-21(28)16-5-9-18(10-6-16)27-13-2-11-24-27/h2-14,19H,1H3,(H,25,28)/t19-/m0/s1
InChIKeyDOAODFKURQHLFL-IBGZPJMESA-N
MW391.86 g/mol
LogP3.78
Rot. Bonds5

About N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide

N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide (PubChem CID 25325592) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide
PubChem CID25325592
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC NameN-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide
SMILESCn1ccnc1[C@@H](NC(=O)c1ccc(-n2cccn2)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H18ClN5O/c1-26-14-12-23-20(26)19(15-3-7-17(22)8-4-15)25-21(28)16-5-9-18(10-6-16)27-13-2-11-24-27/h2-14,19H,1H3,(H,25,28)/t19-/m0/s1
InChIKeyDOAODFKURQHLFL-IBGZPJMESA-N
XLogP3.78
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]-4-pyrazol-1-ylbenzamide
CID 51926493
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 27034422
N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(2-methylpropoxy)benzamide
CID 25325512
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51559087
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-methylbut-2-enamide
CID 43048455
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3,4-diethoxybenzamide
CID 27034467
3,5-dichloro-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 46512997
4-(2,5-dimethylpyrrol-1-yl)-N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 51532954
3,5-dichloro-N-[(R)-(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 40809427
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 42923725
4-N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzene-1,4-dicarboxamide
CID 51272974
N-[(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-4-iodobenzamide
CID 46685190

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide (CID 25325592) is N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide is Cn1ccnc1[C@@H](NC(=O)c1ccc(-n2cccn2)cc1)c1ccc(Cl)cc1.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide?
The InChIKey is DOAODFKURQHLFL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18ClN5O/c1-26-14-12-23-20(26)19(15-3-7-17(22)8-4-15)25-21(28)16-5-9-18(10-6-16)27-13-2-11-24-27/h2-14,19H,1H3,(H,25,28)/t19-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide?
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide has a molecular weight of 391.86 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 25325592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).