N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide

C16H21N3O2 — CID 86996111

IUPACN-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C16H21N3O2/c1-3-4-8-21-15-7-5-6-13(9-15)10-17-16(20)14-11-18-19(2)12-14/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,20)
InChIKeyBJBQQWRBFNCPMY-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.53
Rot. Bonds7

About N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide

N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide (PubChem CID 86996111) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
PubChem CID86996111
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
SMILESCCCCOc1cccc(CNC(=O)c2cnn(C)c2)c1
InChIInChI=1S/C16H21N3O2/c1-3-4-8-21-15-7-5-6-13(9-15)10-17-16(20)14-11-18-19(2)12-14/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,20)
InChIKeyBJBQQWRBFNCPMY-UHFFFAOYSA-N
XLogP2.53
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-N-[(3-nitrosophenyl)methyl]pyrazole-4-carboxamide
CID 88578344
4-[4-[(3-butoxyphenyl)methylcarbamoyl]phenoxy]benzamide
CID 56548843
N-[(3-butoxyphenyl)methyl]-3-(methylsulfonylmethyl)benzamide
CID 55749632
1,5-dimethyl-N-[(3-propoxyphenyl)methyl]pyrazole-4-carboxamide
CID 51090455
1-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazole-4-carboxamide
CID 19474553
1-amino-N-[(3-butoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 83326258
1-[2-[(3-butoxyphenyl)methylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119907001
3-ethoxy-N-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]benzamide;formic acid
CID 166155514
N-[(3-butoxyphenyl)methyl]-6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxamide
CID 55749505
N-methyl-1-[3-[2-(1-methylpyrazol-4-yl)oxyethoxy]phenyl]methanamine
CID 116793642
N-[(3-butoxyphenyl)methyl]-3-ethylthiophene-2-carboxamide
CID 60566887
N-[(3-butoxyphenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 60517201

Frequently Asked Questions

What is the IUPAC name of N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide (CID 86996111) is N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide is CCCCOc1cccc(CNC(=O)c2cnn(C)c2)c1.
What is the InChIKey of N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide?
The InChIKey is BJBQQWRBFNCPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-4-8-21-15-7-5-6-13(9-15)10-17-16(20)14-11-18-19(2)12-14/h5-7,9,11-12H,3-4,8,10H2,1-2H3,(H,17,20).
What are the key properties of N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide?
N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide has a molecular weight of 287.36 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-butoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 86996111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).