(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C17H15ClFN5O — CID 19401081

IUPAC(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2nn(Cc3cccc(F)c3)cc2Cl)cn1
InChIInChI=1S/C17H15ClFN5O/c1-23-9-13(8-20-23)5-6-16(25)21-17-15(18)11-24(22-17)10-12-3-2-4-14(19)7-12/h2-9,11H,10H2,1H3,(H,21,22,25)/b6-5+
InChIKeyWOBZMNVMCSCNFB-AATRIKPKSA-N
MW359.79 g/mol
LogP3.11
Rot. Bonds5

About (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19401081) has the molecular formula C17H15ClFN5O and a molecular weight of 359.79 g/mol. Its IUPAC name is (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID19401081
Molecular FormulaC17H15ClFN5O
Molecular Weight359.79 g/mol
Exact Mass359.09
IUPAC Name(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2nn(Cc3cccc(F)c3)cc2Cl)cn1
InChIInChI=1S/C17H15ClFN5O/c1-23-9-13(8-20-23)5-6-16(25)21-17-15(18)11-24(22-17)10-12-3-2-4-14(19)7-12/h2-9,11H,10H2,1H3,(H,21,22,25)/b6-5+
InChIKeyWOBZMNVMCSCNFB-AATRIKPKSA-N
XLogP3.11
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19402763
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19409255
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807
(E)-N-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19347167
4-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475917
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524977
2-chloro-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19401062
N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-4-methylbenzamide
CID 19402743
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19401233
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19401246
2-(4-bromo-5-methylpyrazol-1-yl)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19517859

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 19401081) is (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2nn(Cc3cccc(F)c3)cc2Cl)cn1.
What is the InChIKey of (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is WOBZMNVMCSCNFB-AATRIKPKSA-N. The full InChI is InChI=1S/C17H15ClFN5O/c1-23-9-13(8-20-23)5-6-16(25)21-17-15(18)11-24(22-17)10-12-3-2-4-14(19)7-12/h2-9,11H,10H2,1H3,(H,21,22,25)/b6-5+.
What are the key properties of (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 359.79 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19401081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).