(3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid

C14H19F2N3O3 — CID 97317535

IUPAC(3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H19F2N3O3/c1-8-11(9(2)19(17-8)14(15)16)6-12(20)18-5-3-4-10(7-18)13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyMUIVIHXZXVPNHW-JTQLQIEISA-N
MW315.32 g/mol
LogP1.76
Rot. Bonds4

About (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 97317535) has the molecular formula C14H19F2N3O3 and a molecular weight of 315.32 g/mol. Its IUPAC name is (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
PubChem CID97317535
Molecular FormulaC14H19F2N3O3
Molecular Weight315.32 g/mol
Exact Mass315.14
IUPAC Name(3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid
SMILESCc1nn(C(F)F)c(C)c1CC(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C14H19F2N3O3/c1-8-11(9(2)19(17-8)14(15)16)6-12(20)18-5-3-4-10(7-18)13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22)/t10-/m0/s1
InChIKeyMUIVIHXZXVPNHW-JTQLQIEISA-N
XLogP1.76
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid (CID 97317535) is (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid is Cc1nn(C(F)F)c(C)c1CC(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is MUIVIHXZXVPNHW-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19F2N3O3/c1-8-11(9(2)19(17-8)14(15)16)6-12(20)18-5-3-4-10(7-18)13(21)22/h10,14H,3-7H2,1-2H3,(H,21,22)/t10-/m0/s1.
What are the key properties of (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 315.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 97317535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).