2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide

C14H16ClFN4O — CID 100678034

IUPAC2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
SMILESCn1cc(CCCNC(=O)c2cc(Cl)cc(F)c2N)cn1
InChIInChI=1S/C14H16ClFN4O/c1-20-8-9(7-19-20)3-2-4-18-14(21)11-5-10(15)6-12(16)13(11)17/h5-8H,2-4,17H2,1H3,(H,18,21)
InChIKeyLKBFQRWOMSBCJK-UHFFFAOYSA-N
MW310.76 g/mol
LogP2.16
Rot. Bonds5

About 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide

2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide (PubChem CID 100678034) has the molecular formula C14H16ClFN4O and a molecular weight of 310.76 g/mol. Its IUPAC name is 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide.

Molecular Properties

Compound Name2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
PubChem CID100678034
Molecular FormulaC14H16ClFN4O
Molecular Weight310.76 g/mol
Exact Mass310.10
IUPAC Name2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
SMILESCn1cc(CCCNC(=O)c2cc(Cl)cc(F)c2N)cn1
InChIInChI=1S/C14H16ClFN4O/c1-20-8-9(7-19-20)3-2-4-18-14(21)11-5-10(15)6-12(16)13(11)17/h5-8H,2-4,17H2,1H3,(H,18,21)
InChIKeyLKBFQRWOMSBCJK-UHFFFAOYSA-N
XLogP2.16
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.76
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(4-chlorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]acetamide
CID 122131776
5-chloro-4-hydroxy-2-methyl-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
CID 167818894
4-chloro-2-hydroxy-N-[2-(1-methylpyrazol-4-yl)ethyl]benzamide
CID 112731782
2-amino-N-[3-(1-methylpyrazol-4-yl)propyl]-6-propan-2-ylpyrimidine-4-carboxamide
CID 131925868
5-chloro-2-hydrazinyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 55051270
N-[3-(1-methylpyrazol-4-yl)propyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 72837727
3-bromo-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide
CID 52869461
5-chloro-2-[2-(1-methylpyrazol-4-yl)ethylamino]benzenecarbothioamide
CID 80683202
5,6-dichloro-N-[2-(1-methylpyrazol-4-yl)ethyl]pyridine-3-carboxamide
CID 78968072
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111197406
6-[3-(1-methylpyrazol-4-yl)propylcarbamoyl]pyridine-2-carboxylic acid
CID 119184013
3-(3-fluorophenyl)-N-[3-(1-methylpyrazol-4-yl)propyl]propanamide
CID 91785576

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide?
The IUPAC name of 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide (CID 100678034) is 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide.
What is the SMILES notation for 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide?
The canonical SMILES for 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide is Cn1cc(CCCNC(=O)c2cc(Cl)cc(F)c2N)cn1.
What is the InChIKey of 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide?
The InChIKey is LKBFQRWOMSBCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4O/c1-20-8-9(7-19-20)3-2-4-18-14(21)11-5-10(15)6-12(16)13(11)17/h5-8H,2-4,17H2,1H3,(H,18,21).
What are the key properties of 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide?
2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide has a molecular weight of 310.76 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-fluoro-N-[3-(1-methylpyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 100678034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).