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

C18H17ClFN5O — CID 19409255

IUPAC(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)cn1
InChIInChI=1S/C18H17ClFN5O/c1-2-24-11-14(9-21-24)5-8-17(26)22-18-16(19)12-25(23-18)10-13-3-6-15(20)7-4-13/h3-9,11-12H,2,10H2,1H3,(H,22,23,26)/b8-5+
InChIKeyUMVLDROCBBOXOW-VMPITWQZSA-N
MW373.82 g/mol
LogP3.59
Rot. Bonds6

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

(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (PubChem CID 19409255) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is (E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
PubChem CID19409255
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)cn1
InChIInChI=1S/C18H17ClFN5O/c1-2-24-11-14(9-21-24)5-8-17(26)22-18-16(19)12-25(23-18)10-13-3-6-15(20)7-4-13/h3-9,11-12H,2,10H2,1H3,(H,22,23,26)/b8-5+
InChIKeyUMVLDROCBBOXOW-VMPITWQZSA-N
XLogP3.59
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.59
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

(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
(E)-N-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19401081
(Z)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19409192
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19403044
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474417
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285781
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19409115
(E)-N-[(1-ethylpyrazol-4-yl)methyl]-3-(4-fluorophenyl)prop-2-enamide
CID 19290573
N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)-2-methylpropanamide
CID 19570526
(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285567
4-[[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]amino]-4-oxobutanoic acid
CID 39853514

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (CID 19409255) is (E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2nn(Cc3ccc(F)cc3)cc2Cl)cn1.
What is the InChIKey of (E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is UMVLDROCBBOXOW-VMPITWQZSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-2-24-11-14(9-21-24)5-8-17(26)22-18-16(19)12-25(23-18)10-13-3-6-15(20)7-4-13/h3-9,11-12H,2,10H2,1H3,(H,22,23,26)/b8-5+.
What are the key properties of (E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 373.82 g/mol, XLogP of 3.59, 6 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-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19409255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).