1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid

C18H27N3O3 — CID 122117110

IUPAC1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCC(C)n1ncc(C(=O)N2CC(C)CC(C(=O)O)C2)c1C1CC1
InChIInChI=1S/C18H27N3O3/c1-4-12(3)21-16(13-5-6-13)15(8-19-21)17(22)20-9-11(2)7-14(10-20)18(23)24/h8,11-14H,4-7,9-10H2,1-3H3,(H,23,24)
InChIKeyZNCYHWYGQKVFNQ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.91
Rot. Bonds5

About 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid

1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122117110) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122117110
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCC(C)n1ncc(C(=O)N2CC(C)CC(C(=O)O)C2)c1C1CC1
InChIInChI=1S/C18H27N3O3/c1-4-12(3)21-16(13-5-6-13)15(8-19-21)17(22)20-9-11(2)7-14(10-20)18(23)24/h8,11-14H,4-7,9-10H2,1-3H3,(H,23,24)
InChIKeyZNCYHWYGQKVFNQ-UHFFFAOYSA-N
XLogP2.91
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-butan-2-yl-6-methylpyrazolo[3,4-b]pyridine-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117753
4-[(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 120524544
5-methyl-1-[5-methyl-1-(3-methylbutyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117136
1-[5-ethyl-1-(2-methylpropyl)pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117087
[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-[(3S)-3-methyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 97082037
(1-butan-2-yl-5-cyclopropylpyrazol-4-yl)-(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)methanone
CID 119042970
1-(1-benzyl-5-methylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118733
6-[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazole-4-carbonyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-3-one
CID 124514191
[1-[(2S)-butan-2-yl]-5-cyclopropylpyrazol-4-yl]-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)methanone
CID 124614260
1-[(1-butan-2-yl-5-methylpyrazol-3-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102744
1-(3-ethyl-6-methylpyridazine-4-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117046
1-[(5-ethyl-1-pentan-3-ylpyrazol-4-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102953

Frequently Asked Questions

What is the IUPAC name of 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid (CID 122117110) is 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid is CCC(C)n1ncc(C(=O)N2CC(C)CC(C(=O)O)C2)c1C1CC1.
What is the InChIKey of 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ZNCYHWYGQKVFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-12(3)21-16(13-5-6-13)15(8-19-21)17(22)20-9-11(2)7-14(10-20)18(23)24/h8,11-14H,4-7,9-10H2,1-3H3,(H,23,24).
What are the key properties of 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid?
1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butan-2-yl-5-cyclopropylpyrazole-4-carbonyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).