(E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid

C12H8ClF2N5O3 — CID 22107630

IUPAC(E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid
SMILESCn1nc(-n2ncc(C#N)c2/C=C/C(=O)O)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8ClF2N5O3/c1-19-11(23-12(14)15)9(13)10(18-19)20-7(2-3-8(21)22)6(4-16)5-17-20/h2-3,5,12H,1H3,(H,21,22)/b3-2+
InChIKeyLNZDJQWHZGPZDZ-NSCUHMNNSA-N
MW343.68 g/mol
LogP1.83
Rot. Bonds5

About (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid

(E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid (PubChem CID 22107630) has the molecular formula C12H8ClF2N5O3 and a molecular weight of 343.68 g/mol. Its IUPAC name is (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid
PubChem CID22107630
Molecular FormulaC12H8ClF2N5O3
Molecular Weight343.68 g/mol
Exact Mass343.03
IUPAC Name(E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid
SMILESCn1nc(-n2ncc(C#N)c2/C=C/C(=O)O)c(Cl)c1OC(F)F
InChIInChI=1S/C12H8ClF2N5O3/c1-19-11(23-12(14)15)9(13)10(18-19)20-7(2-3-8(21)22)6(4-16)5-17-20/h2-3,5,12H,1H3,(H,21,22)/b3-2+
InChIKeyLNZDJQWHZGPZDZ-NSCUHMNNSA-N
XLogP1.83
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.68
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(difluoromethoxy)-1-methyl-3-(4-nitropyrazol-1-yl)pyrazole
CID 56619478
4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-5-fluoro-2-methylsulfanylbenzonitrile
CID 54428190
(2-methoxy-2-oxoethyl) 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-5-yl]prop-2-enoate
CID 67855010
(E)-3-[3-cyano-6-(difluoromethoxy)-2-formylphenyl]prop-2-enoic acid
CID 171011399
2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]ethanethioic S-acid
CID 151453287
(E)-3-[4-cyano-2-(difluoromethoxy)-3-nitrophenyl]prop-2-enoic acid
CID 171015240
ethyl 2-cyano-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 57065413
(E)-3-(1,4-dimethylpyrazol-5-yl)prop-2-enoic acid
CID 130527511
(E)-3-[2-cyano-5-(difluoromethoxy)-3-formylphenyl]prop-2-enoic acid
CID 171030852
4-chloro-3-[4-chloro-5-(2-chloroethenyl)-2-fluorophenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 173324438
2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]benzaldehyde
CID 15672172
2-chloro-3-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenyl]prop-2-enoate
CID 152757147

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid (CID 22107630) is (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid is Cn1nc(-n2ncc(C#N)c2/C=C/C(=O)O)c(Cl)c1OC(F)F.
What is the InChIKey of (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid?
The InChIKey is LNZDJQWHZGPZDZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H8ClF2N5O3/c1-19-11(23-12(14)15)9(13)10(18-19)20-7(2-3-8(21)22)6(4-16)5-17-20/h2-3,5,12H,1H3,(H,21,22)/b3-2+.
What are the key properties of (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid?
(E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid has a molecular weight of 343.68 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-cyanopyrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 22107630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).