3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide

C18H25N3O2 — CID 111695849

IUPAC3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)N(C)CCC(C)O)c2)n1
InChIInChI=1S/C18H25N3O2/c1-13-10-14(2)21(19-13)12-16-6-5-7-17(11-16)18(23)20(4)9-8-15(3)22/h5-7,10-11,15,22H,8-9,12H2,1-4H3
InChIKeyRCVHSKYDXABABJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.39
Rot. Bonds6

About 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide (PubChem CID 111695849) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide.

Molecular Properties

Compound Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide
PubChem CID111695849
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide
SMILESCc1cc(C)n(Cc2cccc(C(=O)N(C)CCC(C)O)c2)n1
InChIInChI=1S/C18H25N3O2/c1-13-10-14(2)21(19-13)12-16-6-5-7-17(11-16)18(23)20(4)9-8-15(3)22/h5-7,10-11,15,22H,8-9,12H2,1-4H3
InChIKeyRCVHSKYDXABABJ-UHFFFAOYSA-N
XLogP2.39
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(2-ethylpyrazol-3-yl)methyl]-N-methylbenzamide
CID 19454310
N-(3-amino-2,2-dimethylpropyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide;hydrochloride
CID 119654017
N-[2-(dimethylamino)-2-oxoethyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-ethylbenzamide
CID 51102355
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N,N-bis(2-methoxyethyl)benzamide
CID 56822003
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
CID 19456365
N-(2-aminoethyl)-3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-phenylethyl)benzamide;hydrochloride
CID 120884493
N-(3-hydroxybutyl)-N-methyl-3-sulfanylbenzamide
CID 107035726
N'-[3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl]-2-hydroxybenzohydrazide
CID 51128117
N-[4-(2-amino-2-oxoethyl)phenyl]-3-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
CID 47084051
(2R)-2-cyano-3-[3-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-3-oxo-N-prop-2-enylpropanamide
CID 98472195
3-hydroxy-N-(3-hydroxybutyl)-N,4-dimethylbenzamide
CID 115993845
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(1S)-1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]benzamide
CID 136915025

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide?
The IUPAC name of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide (CID 111695849) is 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide.
What is the SMILES notation for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide?
The canonical SMILES for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide is Cc1cc(C)n(Cc2cccc(C(=O)N(C)CCC(C)O)c2)n1.
What is the InChIKey of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide?
The InChIKey is RCVHSKYDXABABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-13-10-14(2)21(19-13)12-16-6-5-7-17(11-16)18(23)20(4)9-8-15(3)22/h5-7,10-11,15,22H,8-9,12H2,1-4H3.
What are the key properties of 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide?
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide has a molecular weight of 315.42 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(3-hydroxybutyl)-N-methylbenzamide is sourced from PubChem (CID 111695849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).