(Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide

C13H18FN3O — CID 138013209

IUPAC(Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide
SMILESC/C(=C(/F)C(=O)NCCCc1cn[nH]c1)C1CC1
InChIInChI=1S/C13H18FN3O/c1-9(11-4-5-11)12(14)13(18)15-6-2-3-10-7-16-17-8-10/h7-8,11H,2-6H2,1H3,(H,15,18)(H,16,17)/b12-9-
InChIKeyCBVWBUSOEQPNDD-XFXZXTDPSA-N
MW251.30 g/mol
LogP2.11
Rot. Bonds6

About (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide

(Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide (PubChem CID 138013209) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide.

Molecular Properties

Compound Name(Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide
PubChem CID138013209
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name(Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide
SMILESC/C(=C(/F)C(=O)NCCCc1cn[nH]c1)C1CC1
InChIInChI=1S/C13H18FN3O/c1-9(11-4-5-11)12(14)13(18)15-6-2-3-10-7-16-17-8-10/h7-8,11H,2-6H2,1H3,(H,15,18)(H,16,17)/b12-9-
InChIKeyCBVWBUSOEQPNDD-XFXZXTDPSA-N
XLogP2.11
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide?
The IUPAC name of (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide (CID 138013209) is (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide.
What is the SMILES notation for (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide?
The canonical SMILES for (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide is C/C(=C(/F)C(=O)NCCCc1cn[nH]c1)C1CC1.
What is the InChIKey of (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide?
The InChIKey is CBVWBUSOEQPNDD-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-9(11-4-5-11)12(14)13(18)15-6-2-3-10-7-16-17-8-10/h7-8,11H,2-6H2,1H3,(H,15,18)(H,16,17)/b12-9-.
What are the key properties of (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide?
(Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide has a molecular weight of 251.30 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-cyclopropyl-2-fluoro-N-[3-(1H-pyrazol-4-yl)propyl]but-2-enamide is sourced from PubChem (CID 138013209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).