N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide

C21H28N4O2 — CID 91778052

IUPACN-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESCc1cccc(-n2cc(CN(C)C(=O)CCN3CCCCCC3=O)cn2)c1
InChIInChI=1S/C21H28N4O2/c1-17-7-6-8-19(13-17)25-16-18(14-22-25)15-23(2)20(26)10-12-24-11-5-3-4-9-21(24)27/h6-8,13-14,16H,3-5,9-12,15H2,1-2H3
InChIKeyOCZTZGOJIZHXHE-UHFFFAOYSA-N
MW368.48 g/mol
LogP2.93
Rot. Bonds6

About N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide

N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide (PubChem CID 91778052) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide.

Molecular Properties

Compound NameN-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
PubChem CID91778052
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide
SMILESCc1cccc(-n2cc(CN(C)C(=O)CCN3CCCCCC3=O)cn2)c1
InChIInChI=1S/C21H28N4O2/c1-17-7-6-8-19(13-17)25-16-18(14-22-25)15-23(2)20(26)10-12-24-11-5-3-4-9-21(24)27/h6-8,13-14,16H,3-5,9-12,15H2,1-2H3
InChIKeyOCZTZGOJIZHXHE-UHFFFAOYSA-N
XLogP2.93
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-3-ylmethyl)-N-methyl-3-(2-oxoazepan-1-yl)propanamide
CID 131924744
2-(4,5-dimethylimidazol-1-yl)-N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]acetamide
CID 91835564
N-[(4,6-dimethyl-2-pyridinyl)methyl]-N-methyl-3-(2-oxoazepan-1-yl)propanamide
CID 131922700
N-methyl-N-[(4-methyl-1H-benzimidazol-2-yl)methyl]-3-(2-oxoazepan-1-yl)propanamide
CID 118773707
N-[[1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-methyl-3-(2-methyl-6-oxo-1-pyridinyl)propanamide
CID 70761761
3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-methyl-1-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]urea
CID 46998800
2-(3,4-dihydro-2H-quinolin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 18166183
(3R)-1-(cyclohexylmethyl)-N-methyl-6-oxo-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-3-carboxamide
CID 42565397
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
2-[1-(3-methylphenyl)pyrazol-4-yl]acetic acid
CID 83887006
4-(2,5-dioxoimidazolidin-1-yl)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 8961676
(2S)-2-[[methyl-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 126434923

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide?
The IUPAC name of N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide (CID 91778052) is N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide.
What is the SMILES notation for N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide?
The canonical SMILES for N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide is Cc1cccc(-n2cc(CN(C)C(=O)CCN3CCCCCC3=O)cn2)c1.
What is the InChIKey of N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide?
The InChIKey is OCZTZGOJIZHXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-17-7-6-8-19(13-17)25-16-18(14-22-25)15-23(2)20(26)10-12-24-11-5-3-4-9-21(24)27/h6-8,13-14,16H,3-5,9-12,15H2,1-2H3.
What are the key properties of N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide?
N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide has a molecular weight of 368.48 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[1-(3-methylphenyl)pyrazol-4-yl]methyl]-3-(2-oxoazepan-1-yl)propanamide is sourced from PubChem (CID 91778052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).