4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide

C13H11ClN4O — CID 81295664

IUPAC4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)Nc2cn[nH]c2)cc1Cl
InChIInChI=1S/C13H11ClN4O/c14-12-6-10(4-3-9(12)2-1-5-15)13(19)18-11-7-16-17-8-11/h3-4,6-8H,5,15H2,(H,16,17)(H,18,19)
InChIKeyCWFOTKYYERBEQN-UHFFFAOYSA-N
MW274.71 g/mol
LogP1.63
Rot. Bonds2

About 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide

4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide (PubChem CID 81295664) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide
PubChem CID81295664
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide
SMILESNCC#Cc1ccc(C(=O)Nc2cn[nH]c2)cc1Cl
InChIInChI=1S/C13H11ClN4O/c14-12-6-10(4-3-9(12)2-1-5-15)13(19)18-11-7-16-17-8-11/h3-4,6-8H,5,15H2,(H,16,17)(H,18,19)
InChIKeyCWFOTKYYERBEQN-UHFFFAOYSA-N
XLogP1.63
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminoprop-1-ynyl)-3-chloro-N-(3-chlorophenyl)benzamide
CID 81292464
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1,3,4-thiadiazol-2-yl)benzamide
CID 81295846
3-amino-4-chloro-N-(1H-pyrazol-4-yl)benzamide
CID 43539715
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-fluoro-2-pyridinyl)benzamide
CID 81294398
4-(3-aminoprop-1-ynyl)-3-chloro-N-(6-oxo-1H-pyridazin-3-yl)benzamide
CID 116787631
4-chloro-3-nitro-N-(1H-pyrazol-4-yl)benzamide
CID 43540234
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-imidazol-5-ylmethyl)benzamide
CID 81307707
4-(3-aminoprop-1-ynyl)-N-[2-(carbamoylamino)ethyl]-3-chlorobenzamide
CID 83114954
3-chloro-N-(1H-pyrazol-4-yl)benzamide
CID 43429419
4-(3-aminoprop-1-ynyl)-3-chloro-N-(5-methylhexan-2-yl)benzamide
CID 81294052
4-(3-aminoprop-1-ynyl)-3-chloro-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzamide
CID 106383210
3,4-dimethyl-N-(1H-pyrazol-4-yl)benzamide
CID 43429529

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide (CID 81295664) is 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide is NCC#Cc1ccc(C(=O)Nc2cn[nH]c2)cc1Cl.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide?
The InChIKey is CWFOTKYYERBEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-12-6-10(4-3-9(12)2-1-5-15)13(19)18-11-7-16-17-8-11/h3-4,6-8H,5,15H2,(H,16,17)(H,18,19).
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide?
4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide has a molecular weight of 274.71 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-chloro-N-(1H-pyrazol-4-yl)benzamide is sourced from PubChem (CID 81295664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).