4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide

C12H13ClN4O — CID 43679399

IUPAC4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
SMILESCn1cc(CNc2cc(C(N)=O)ccc2Cl)cn1
InChIInChI=1S/C12H13ClN4O/c1-17-7-8(6-16-17)5-15-11-4-9(12(14)18)2-3-10(11)13/h2-4,6-7,15H,5H2,1H3,(H2,14,18)
InChIKeyWREUCONKDKXXET-UHFFFAOYSA-N
MW264.72 g/mol
LogP1.78
Rot. Bonds4

About 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide

4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide (PubChem CID 43679399) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide.

Molecular Properties

Compound Name4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
PubChem CID43679399
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
SMILESCn1cc(CNc2cc(C(N)=O)ccc2Cl)cn1
InChIInChI=1S/C12H13ClN4O/c1-17-7-8(6-16-17)5-15-11-4-9(12(14)18)2-3-10(11)13/h2-4,6-7,15H,5H2,1H3,(H2,14,18)
InChIKeyWREUCONKDKXXET-UHFFFAOYSA-N
XLogP1.78
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263
4-chloro-3-[(1-methylpyrrol-3-yl)methylamino]benzamide
CID 66398095
4-chloro-3-[(6-methyl-3-pyridinyl)methylamino]benzamide
CID 104821854
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
4-chloro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzamide
CID 43780079
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-nitroaniline
CID 43718791
4-chloro-3-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]benzamide
CID 115989561
2-chloro-N-[(1-methylpyrazol-4-yl)methyl]-5-(trifluoromethyl)aniline
CID 28600255
4-chloro-3-[(3-chloro-4-methylphenyl)methylamino]benzamide
CID 106816294
4-amino-N,N-dimethyl-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 63361195
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
3-amino-4-[(1-methylpyrazol-4-yl)methylsulfamoyl]benzamide
CID 81466386

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide?
The IUPAC name of 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide (CID 43679399) is 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide.
What is the SMILES notation for 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide?
The canonical SMILES for 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide is Cn1cc(CNc2cc(C(N)=O)ccc2Cl)cn1.
What is the InChIKey of 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide?
The InChIKey is WREUCONKDKXXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c1-17-7-8(6-16-17)5-15-11-4-9(12(14)18)2-3-10(11)13/h2-4,6-7,15H,5H2,1H3,(H2,14,18).
What are the key properties of 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide?
4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide has a molecular weight of 264.72 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide is sourced from PubChem (CID 43679399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).