4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide

C16H21ClN4O2 — CID 119681221

IUPAC4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H21ClN4O2/c1-10-7-11(2)21(20-10)6-4-5-19-16(22)12-8-13(17)14(18)9-15(12)23-3/h7-9H,4-6,18H2,1-3H3,(H,19,22)
InChIKeyQCCUKUQCWMACMC-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.56
Rot. Bonds6

About 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide

4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide (PubChem CID 119681221) has the molecular formula C16H21ClN4O2 and a molecular weight of 336.82 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide.

Molecular Properties

Compound Name4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide
PubChem CID119681221
Molecular FormulaC16H21ClN4O2
Molecular Weight336.82 g/mol
Exact Mass336.14
IUPAC Name4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)NCCCn1nc(C)cc1C
InChIInChI=1S/C16H21ClN4O2/c1-10-7-11(2)21(20-10)6-4-5-19-16(22)12-8-13(17)14(18)9-15(12)23-3/h7-9H,4-6,18H2,1-3H3,(H,19,22)
InChIKeyQCCUKUQCWMACMC-UHFFFAOYSA-N
XLogP2.56
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 115597258
4-amino-5-chloro-N-(3-imidazol-1-ylpropyl)-2-methoxybenzamide
CID 4784712
4-amino-5-chloro-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 122080182
4-amino-5-chloro-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 122080226
4-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methylpyrazole-3-carboxamide
CID 19620393
2-amino-6-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 114536102
4-amino-5-chloro-2-methoxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119731680
4-amino-5-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methoxybenzamide;hydrochloride
CID 119763146
4-amino-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylbenzamide
CID 114536121
3,4-dichloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 30954663
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 19293707
2-amino-6-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyridine-4-carboxamide
CID 115599440

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide?
The IUPAC name of 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide (CID 119681221) is 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide.
What is the SMILES notation for 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide?
The canonical SMILES for 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide is COc1cc(N)c(Cl)cc1C(=O)NCCCn1nc(C)cc1C.
What is the InChIKey of 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide?
The InChIKey is QCCUKUQCWMACMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O2/c1-10-7-11(2)21(20-10)6-4-5-19-16(22)12-8-13(17)14(18)9-15(12)23-3/h7-9H,4-6,18H2,1-3H3,(H,19,22).
What are the key properties of 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide?
4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide has a molecular weight of 336.82 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methoxybenzamide is sourced from PubChem (CID 119681221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).