N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide

C18H25N3O2 — CID 95741014

IUPACN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCC(C)(C)[C@@H](O)CCNC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)16(22)9-11-19-17(23)15-7-5-14(6-8-15)13-21-12-4-10-20-21/h4-8,10,12,16,22H,9,11,13H2,1-3H3,(H,19,23)/t16-/m0/s1
InChIKeyIDVBGUFVKBGJCE-INIZCTEOSA-N
MW315.42 g/mol
LogP2.46
Rot. Bonds6

About N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide

N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide (PubChem CID 95741014) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide
PubChem CID95741014
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC NameN-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide
SMILESCC(C)(C)[C@@H](O)CCNC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C18H25N3O2/c1-18(2,3)16(22)9-11-19-17(23)15-7-5-14(6-8-15)13-21-12-4-10-20-21/h4-8,10,12,16,22H,9,11,13H2,1-3H3,(H,19,23)/t16-/m0/s1
InChIKeyIDVBGUFVKBGJCE-INIZCTEOSA-N
XLogP2.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-hydroxybutyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 111429261
4-ethyl-N-[(3R)-3-hydroxy-4,4-dimethylpentyl]benzamide
CID 95984599
N-(2-methylpropyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18136496
N-[(3R)-3-hydroxy-4,4-dimethylpentyl]pyridine-4-carboxamide
CID 95740949
N-(3-hydroxy-4,4-dimethylpentyl)benzamide
CID 90523327
N-(5-methylhexan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46688121
4-(pyrazol-1-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 18136267
N-ethyl-4-[4-(pyrazol-1-ylmethyl)phenyl]sulfonylbenzamide
CID 174850179
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(pyrazol-1-ylmethyl)benzamide
CID 55488337
N-(3-hydroxy-4,4-dimethylpentyl)-4-(trifluoromethyl)benzamide
CID 71787595
4-methyl-2-[[[4-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252819
3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid
CID 119220723

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide?
The IUPAC name of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide (CID 95741014) is N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide.
What is the SMILES notation for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide?
The canonical SMILES for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide is CC(C)(C)[C@@H](O)CCNC(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide?
The InChIKey is IDVBGUFVKBGJCE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-18(2,3)16(22)9-11-19-17(23)15-7-5-14(6-8-15)13-21-12-4-10-20-21/h4-8,10,12,16,22H,9,11,13H2,1-3H3,(H,19,23)/t16-/m0/s1.
What are the key properties of N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide?
N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide has a molecular weight of 315.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-hydroxy-4,4-dimethylpentyl]-4-(pyrazol-1-ylmethyl)benzamide is sourced from PubChem (CID 95741014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).