4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid

C20H27N5O2 — CID 70735142

IUPAC4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1[nH]c(CN2CCC(C(=O)O)(n3ccc(C(C)(C)C)n3)CC2)cc1C#N
InChIInChI=1S/C20H27N5O2/c1-14-15(12-21)11-16(22-14)13-24-9-6-20(7-10-24,18(26)27)25-8-5-17(23-25)19(2,3)4/h5,8,11,22H,6-7,9-10,13H2,1-4H3,(H,26,27)
InChIKeyJTWOGJZSINJDQS-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.76
Rot. Bonds4

About 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid

4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid (PubChem CID 70735142) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid
PubChem CID70735142
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid
SMILESCc1[nH]c(CN2CCC(C(=O)O)(n3ccc(C(C)(C)C)n3)CC2)cc1C#N
InChIInChI=1S/C20H27N5O2/c1-14-15(12-21)11-16(22-14)13-24-9-6-20(7-10-24,18(26)27)25-8-5-17(23-25)19(2,3)4/h5,8,11,22H,6-7,9-10,13H2,1-4H3,(H,26,27)
InChIKeyJTWOGJZSINJDQS-UHFFFAOYSA-N
XLogP2.76
TPSA97.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

4-(3-tert-butylpyrazol-1-yl)-1-[(2-methyl-1,3-oxazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 56887803
1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]-4-naphthalen-2-yloxypiperidine-4-carboxylic acid
CID 70719777
4-(3-tert-butylpyrazol-1-yl)-1-(2,2-difluorocyclopropanecarbonyl)piperidine-4-carboxylic acid
CID 56884134
4-(3-tert-butylpyrazol-1-yl)-1-[2-[(1R)-cyclopent-2-en-1-yl]acetyl]piperidine-4-carboxylic acid
CID 95882475
4-(3-tert-butylpyrazol-1-yl)-1-(cyclohex-3-ene-1-carbonyl)piperidine-4-carboxylic acid
CID 56912077
1-[(4-fluorophenyl)methyl]-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 56895010
2-methyl-5-[(9-oxo-2,8-diazaspiro[5.5]undecan-2-yl)methyl]-1H-pyrrole-3-carbonitrile
CID 131950438
5-[[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-2-methyl-1H-pyrrole-3-carbonitrile
CID 70772024
1-(2,1,3-benzoxadiazol-4-ylmethyl)-4-(3-propan-2-ylpyrazol-1-yl)piperidine-4-carboxylic acid
CID 70760438
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
4-[3-(furan-2-yl)pyrazol-1-yl]-1-(thiophen-2-ylmethyl)piperidine-4-carboxylic acid
CID 70726800
1-[(2-cyano-4-fluorophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63289555

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid (CID 70735142) is 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid is Cc1[nH]c(CN2CCC(C(=O)O)(n3ccc(C(C)(C)C)n3)CC2)cc1C#N.
What is the InChIKey of 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid?
The InChIKey is JTWOGJZSINJDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-14-15(12-21)11-16(22-14)13-24-9-6-20(7-10-24,18(26)27)25-8-5-17(23-25)19(2,3)4/h5,8,11,22H,6-7,9-10,13H2,1-4H3,(H,26,27).
What are the key properties of 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid?
4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid has a molecular weight of 369.47 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylpyrazol-1-yl)-1-[(4-cyano-5-methyl-1H-pyrrol-2-yl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 70735142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).