1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid

C17H20N4O3 — CID 74246250

IUPAC1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CCNCC(C(=O)O)C3)[nH]n2)cc1
InChIInChI=1S/C17H20N4O3/c1-11-2-4-12(5-3-11)14-8-15(20-19-14)16(22)21-7-6-18-9-13(10-21)17(23)24/h2-5,8,13,18H,6-7,9-10H2,1H3,(H,19,20)(H,23,24)
InChIKeyCDTVERMHJNFYIA-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.13
Rot. Bonds3

About 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid

1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid (PubChem CID 74246250) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid
PubChem CID74246250
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid
SMILESCc1ccc(-c2cc(C(=O)N3CCNCC(C(=O)O)C3)[nH]n2)cc1
InChIInChI=1S/C17H20N4O3/c1-11-2-4-12(5-3-11)14-8-15(20-19-14)16(22)21-7-6-18-9-13(10-21)17(23)24/h2-5,8,13,18H,6-7,9-10H2,1H3,(H,19,20)(H,23,24)
InChIKeyCDTVERMHJNFYIA-UHFFFAOYSA-N
XLogP1.13
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
1-[3-(4-chlorophenyl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
CID 154743582
(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
3,9-diazabicyclo[4.2.1]nonan-3-yl-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone;hydrochloride
CID 119635571
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
CID 97274526
1-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354559
4-[3-(4-ethylphenyl)-1H-pyrazole-5-carbonyl]-1,4-oxazepane-6-carboxylic acid
CID 138384797
(4-ethylpiperazin-1-yl)-[3-(4-methylphenyl)-1H-pyrazol-5-yl]methanone
CID 39854922
(2S)-1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 94074907
(2-methylpiperazin-1-yl)-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 119472810
1-[4-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 71946719
3-(4-methylphenyl)-5-(piperazine-1-carbonyl)-1H-pyridazin-6-one
CID 82445447

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid (CID 74246250) is 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid is Cc1ccc(-c2cc(C(=O)N3CCNCC(C(=O)O)C3)[nH]n2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid?
The InChIKey is CDTVERMHJNFYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-2-4-12(5-3-11)14-8-15(20-19-14)16(22)21-7-6-18-9-13(10-21)17(23)24/h2-5,8,13,18H,6-7,9-10H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid?
1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-1H-pyrazole-5-carbonyl]-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74246250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).