(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid

C18H16FN3O2 — CID 66859636

IUPAC(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1nc(C2CC2)c(/C=C/C(=O)O)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C18H16FN3O2/c1-21-18(22-9-8-12-10-13(19)4-6-15(12)22)14(5-7-16(23)24)17(20-21)11-2-3-11/h4-11H,2-3H2,1H3,(H,23,24)/b7-5+
InChIKeyBQHXGRKHAQAESG-FNORWQNLSA-N
MW325.34 g/mol
LogP3.48
Rot. Bonds4

About (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66859636) has the molecular formula C18H16FN3O2 and a molecular weight of 325.34 g/mol. Its IUPAC name is (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66859636
Molecular FormulaC18H16FN3O2
Molecular Weight325.34 g/mol
Exact Mass325.12
IUPAC Name(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCn1nc(C2CC2)c(/C=C/C(=O)O)c1-n1ccc2cc(F)ccc21
InChIInChI=1S/C18H16FN3O2/c1-21-18(22-9-8-12-10-13(19)4-6-15(12)22)14(5-7-16(23)24)17(20-21)11-2-3-11/h4-11H,2-3H2,1H3,(H,23,24)/b7-5+
InChIKeyBQHXGRKHAQAESG-FNORWQNLSA-N
XLogP3.48
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 53.48
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 (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid (CID 66859636) is (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid is Cn1nc(C2CC2)c(/C=C/C(=O)O)c1-n1ccc2cc(F)ccc21.
What is the InChIKey of (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is BQHXGRKHAQAESG-FNORWQNLSA-N. The full InChI is InChI=1S/C18H16FN3O2/c1-21-18(22-9-8-12-10-13(19)4-6-15(12)22)14(5-7-16(23)24)17(20-21)11-2-3-11/h4-11H,2-3H2,1H3,(H,23,24)/b7-5+.
What are the key properties of (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 325.34 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66859636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).