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

C18H18ClN5O — CID 19285567

IUPAC(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccn(Cc3ccccc3Cl)n2)cn1
InChIInChI=1S/C18H18ClN5O/c1-2-23-12-14(11-20-23)7-8-18(25)21-17-9-10-24(22-17)13-15-5-3-4-6-16(15)19/h3-12H,2,13H2,1H3,(H,21,22,25)/b8-7+
InChIKeyVWGBBELIYYBGMS-BQYQJAHWSA-N
MW355.83 g/mol
LogP3.45
Rot. Bonds6

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

(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (PubChem CID 19285567) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
PubChem CID19285567
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2ccn(Cc3ccccc3Cl)n2)cn1
InChIInChI=1S/C18H18ClN5O/c1-2-23-12-14(11-20-23)7-8-18(25)21-17-9-10-24(22-17)13-15-5-3-4-6-16(15)19/h3-12H,2,13H2,1H3,(H,21,22,25)/b8-7+
InChIKeyVWGBBELIYYBGMS-BQYQJAHWSA-N
XLogP3.45
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.45
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-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19403044
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285781
(E)-N-(1-benzyl-4-chloropyrazol-3-yl)-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19400807
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1-ethylpyrazole-3-carboxamide
CID 19285284
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(4-chloropyrazol-1-yl)propanamide
CID 19285438
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19284952
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445864
(E)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19394828
(E)-N-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19409255
(E)-3-(2-chlorophenyl)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19406967
(E)-3-(2-chlorophenyl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]prop-2-enamide
CID 19283652
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19285346

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (CID 19285567) is (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2ccn(Cc3ccccc3Cl)n2)cn1.
What is the InChIKey of (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is VWGBBELIYYBGMS-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-2-23-12-14(11-20-23)7-8-18(25)21-17-9-10-24(22-17)13-15-5-3-4-6-16(15)19/h3-12H,2,13H2,1H3,(H,21,22,25)/b8-7+.
What are the key properties of (E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 355.83 g/mol, XLogP of 3.45, 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-chlorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19285567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).