cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid

C15H21N3O3 — CID 167872863

IUPACcis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCc1[nH]ncc1C1CCN(C(=O)[C@@H]2CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-9-13(8-16-17-9)10-4-6-18(7-5-10)14(19)11-2-3-12(11)15(20)21/h8,10-12H,2-7H2,1H3,(H,16,17)(H,20,21)/t11-,12+/m1/s1
InChIKeyBHYXMXRCOLEBAC-NEPJUHHUSA-N
MW291.35 g/mol
LogP1.53
Rot. Bonds3

About cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid

cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid (PubChem CID 167872863) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
PubChem CID167872863
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namecis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid
SMILESCc1[nH]ncc1C1CCN(C(=O)[C@@H]2CC[C@@H]2C(=O)O)CC1
InChIInChI=1S/C15H21N3O3/c1-9-13(8-16-17-9)10-4-6-18(7-5-10)14(19)11-2-3-12(11)15(20)21/h8,10-12H,2-7H2,1H3,(H,16,17)(H,20,21)/t11-,12+/m1/s1
InChIKeyBHYXMXRCOLEBAC-NEPJUHHUSA-N
XLogP1.53
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-methyl-1H-pyrazole-4-carbonyl)piperidine-3,4-dicarboxylic acid
CID 115918216
2-[3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975828
[5-(furan-2-yl)-1H-pyrazol-3-yl]-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]methanone
CID 126808000
(4-benzyl-1H-pyrrol-2-yl)-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]methanone
CID 154846097
N-[(3R)-1-cyanopyrrolidin-3-yl]-3-(5-methyl-1H-pyrazol-4-yl)pyrrolidine-1-carboxamide
CID 139451895
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]-2-oxoacetamide
CID 166379719
azetidin-1-yl-(4-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)methanone
CID 166254151
[4-(4-chlorophenyl)piperidin-1-yl]-(4-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)methanone
CID 166254381
N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 166188850
2-(4-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)cyclobutane-1-carboxylic acid
CID 120976930
4-methyl-2-[[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]methyl]pyridine
CID 154778650
trans-(1R,2R)-2-[(3S)-3-(2-methylphenyl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 129467421

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid (CID 167872863) is cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid is Cc1[nH]ncc1C1CCN(C(=O)[C@@H]2CC[C@@H]2C(=O)O)CC1.
What is the InChIKey of cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
The InChIKey is BHYXMXRCOLEBAC-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-13(8-16-17-9)10-4-6-18(7-5-10)14(19)11-2-3-12(11)15(20)21/h8,10-12H,2-7H2,1H3,(H,16,17)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid?
cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-(5-methyl-1H-pyrazol-4-yl)piperidine-1-carbonyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 167872863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).