3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide

C14H17ClN4O — CID 102664788

IUPAC3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
SMILESCn1cc(CCNCc2ccc(C(N)=O)cc2Cl)cn1
InChIInChI=1S/C14H17ClN4O/c1-19-9-10(7-18-19)4-5-17-8-12-3-2-11(14(16)20)6-13(12)15/h2-3,6-7,9,17H,4-5,8H2,1H3,(H2,16,20)
InChIKeyCCLRBWSBKOEPKF-UHFFFAOYSA-N
MW292.77 g/mol
LogP1.50
Rot. Bonds6

About 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide

3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide (PubChem CID 102664788) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
PubChem CID102664788
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
SMILESCn1cc(CCNCc2ccc(C(N)=O)cc2Cl)cn1
InChIInChI=1S/C14H17ClN4O/c1-19-9-10(7-18-19)4-5-17-8-12-3-2-11(14(16)20)6-13(12)15/h2-3,6-7,9,17H,4-5,8H2,1H3,(H2,16,20)
InChIKeyCCLRBWSBKOEPKF-UHFFFAOYSA-N
XLogP1.50
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N'-hydroxy-4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzenecarboximidamide
CID 102667180
4-chloro-3-[(1-methylpyrazol-4-yl)methylamino]benzamide
CID 43679399
3-amino-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzamide
CID 80680600
3-chloro-4-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 47291440
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
3-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzamide
CID 43664759
3-chloro-4-[(2-morpholin-4-ylethylamino)methyl]benzamide
CID 102663922
methyl 2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzoate
CID 80682018
3-chloro-4-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]benzamide
CID 102664407
N-[2-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]phenyl]acetamide
CID 80681991
5-chloro-6-hydrazinyl-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 80686009
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide?
The IUPAC name of 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide (CID 102664788) is 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide?
The canonical SMILES for 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide is Cn1cc(CCNCc2ccc(C(N)=O)cc2Cl)cn1.
What is the InChIKey of 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide?
The InChIKey is CCLRBWSBKOEPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-19-9-10(7-18-19)4-5-17-8-12-3-2-11(14(16)20)6-13(12)15/h2-3,6-7,9,17H,4-5,8H2,1H3,(H2,16,20).
What are the key properties of 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide?
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide has a molecular weight of 292.77 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide is sourced from PubChem (CID 102664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).