1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide

C19H20ClFN4O2 — CID 6212813

IUPAC1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H20ClFN4O2/c1-12-16(18(20)25(23-12)15-4-2-14(21)3-5-15)6-7-17(26)24-10-8-13(9-11-24)19(22)27/h2-7,13H,8-11H2,1H3,(H2,22,27)/b7-6+
InChIKeyOKYIBFKFXZKGQR-VOTSOKGWSA-N
MW390.85 g/mol
LogP2.71
Rot. Bonds4

About 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide

1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide (PubChem CID 6212813) has the molecular formula C19H20ClFN4O2 and a molecular weight of 390.85 g/mol. Its IUPAC name is 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide
PubChem CID6212813
Molecular FormulaC19H20ClFN4O2
Molecular Weight390.85 g/mol
Exact Mass390.13
IUPAC Name1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H20ClFN4O2/c1-12-16(18(20)25(23-12)15-4-2-14(21)3-5-15)6-7-17(26)24-10-8-13(9-11-24)19(22)27/h2-7,13H,8-11H2,1H3,(H2,22,27)/b7-6+
InChIKeyOKYIBFKFXZKGQR-VOTSOKGWSA-N
XLogP2.71
TPSA81.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.85
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide (CID 6212813) is 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is OKYIBFKFXZKGQR-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H20ClFN4O2/c1-12-16(18(20)25(23-12)15-4-2-14(21)3-5-15)6-7-17(26)24-10-8-13(9-11-24)19(22)27/h2-7,13H,8-11H2,1H3,(H2,22,27)/b7-6+.
What are the key properties of 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide?
1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 390.85 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 6212813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).