N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide

C16H20N4O — CID 64563413

IUPACN-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCCCCN1
InChIInChI=1S/C16H20N4O/c21-16(15-7-2-1-3-9-17-15)19-13-6-4-5-12(11-13)14-8-10-18-20-14/h4-6,8,10-11,15,17H,1-3,7,9H2,(H,18,20)(H,19,21)
InChIKeyLEUMYVUCIMMROJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.55
Rot. Bonds3

About N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide

N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide (PubChem CID 64563413) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide
PubChem CID64563413
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC NameN-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide
SMILESO=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCCCCN1
InChIInChI=1S/C16H20N4O/c21-16(15-7-2-1-3-9-17-15)19-13-6-4-5-12(11-13)14-8-10-18-20-14/h4-6,8,10-11,15,17H,1-3,7,9H2,(H,18,20)(H,19,21)
InChIKeyLEUMYVUCIMMROJ-UHFFFAOYSA-N
XLogP2.55
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1H-pyrazol-5-yl)phenyl]-1,3-thiazolidine-4-carboxamide
CID 43711254
(2R)-N-[3-(1,3-thiazol-2-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119399855
N-[3-(1H-pyrazol-5-yl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119707800
N-[3-(2H-tetrazol-5-yl)phenyl]piperidine-2-carboxamide
CID 43712968
N-pyridin-4-ylazocane-2-carboxamide
CID 114240041
3-(azepane-2-carbonylamino)benzoic acid
CID 64563826
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202
N-[3-(2-methylpyrimidin-4-yl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119280479
N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide
CID 64561657
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
N-(3-ethynylphenyl)azepane-2-carboxamide
CID 64564559

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide?
The IUPAC name of N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide (CID 64563413) is N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide.
What is the SMILES notation for N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide?
The canonical SMILES for N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide is O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCCCCN1.
What is the InChIKey of N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide?
The InChIKey is LEUMYVUCIMMROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c21-16(15-7-2-1-3-9-17-15)19-13-6-4-5-12(11-13)14-8-10-18-20-14/h4-6,8,10-11,15,17H,1-3,7,9H2,(H,18,20)(H,19,21).
What are the key properties of N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide?
N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-pyrazol-5-yl)phenyl]azepane-2-carboxamide is sourced from PubChem (CID 64563413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).