2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide

C18H22ClN3O3 — CID 18438624

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-c2cc(=O)[nH][nH]2)ccc1Cl
InChIInChI=1S/C18H22ClN3O3/c19-14-8-7-12(15-10-16(23)22-21-15)9-13(14)18(25)20-17(24)11-5-3-1-2-4-6-11/h7-11,17,24H,1-6H2,(H,20,25)(H2,21,22,23)
InChIKeyPDVQRYOWJJMSOG-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.04
Rot. Bonds4

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide (PubChem CID 18438624) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide
PubChem CID18438624
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide
SMILESO=C(NC(O)C1CCCCCC1)c1cc(-c2cc(=O)[nH][nH]2)ccc1Cl
InChIInChI=1S/C18H22ClN3O3/c19-14-8-7-12(15-10-16(23)22-21-15)9-13(14)18(25)20-17(24)11-5-3-1-2-4-6-11/h7-11,17,24H,1-6H2,(H,20,25)(H2,21,22,23)
InChIKeyPDVQRYOWJJMSOG-UHFFFAOYSA-N
XLogP3.04
TPSA97.98 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide (CID 18438624) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide is O=C(NC(O)C1CCCCCC1)c1cc(-c2cc(=O)[nH][nH]2)ccc1Cl.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide?
The InChIKey is PDVQRYOWJJMSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c19-14-8-7-12(15-10-16(23)22-21-15)9-13(14)18(25)20-17(24)11-5-3-1-2-4-6-11/h7-11,17,24H,1-6H2,(H,20,25)(H2,21,22,23).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide has a molecular weight of 363.85 g/mol, XLogP of 3.04, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-(5-oxo-1,2-dihydropyrazol-3-yl)benzamide is sourced from PubChem (CID 18438624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).