(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide

C18H17ClFN5O — CID 19285781

IUPAC(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C18H17ClFN5O/c1-2-24-11-13(10-21-24)6-7-18(26)22-17-8-9-25(23-17)12-14-15(19)4-3-5-16(14)20/h3-11H,2,12H2,1H3,(H,22,23,26)/b7-6+
InChIKeyGHWBVGXNDUZJBD-VOTSOKGWSA-N
MW373.82 g/mol
LogP3.59
Rot. Bonds6

About (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide

(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (PubChem CID 19285781) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
PubChem CID19285781
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cn1
InChIInChI=1S/C18H17ClFN5O/c1-2-24-11-13(10-21-24)6-7-18(26)22-17-8-9-25(23-17)12-14-15(19)4-3-5-16(14)20/h3-11H,2,12H2,1H3,(H,22,23,26)/b7-6+
InChIKeyGHWBVGXNDUZJBD-VOTSOKGWSA-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-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285567
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19403044
(Z)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[4-(difluoromethoxy)phenyl]prop-2-enamide
CID 19285719
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-methylpyrazol-1-yl)propanamide
CID 19559627
(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19406967
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
(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-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 6085616
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19285747

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (CID 19285781) is (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2ccn(Cc3c(F)cccc3Cl)n2)cn1.
What is the InChIKey of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is GHWBVGXNDUZJBD-VOTSOKGWSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-2-24-11-13(10-21-24)6-7-18(26)22-17-8-9-25(23-17)12-14-15(19)4-3-5-16(14)20/h3-11H,2,12H2,1H3,(H,22,23,26)/b7-6+.
What are the key properties of (E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[1-[(2-chloro-6-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-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19285781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).