(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

C17H15Cl2N5O — CID 6085616

IUPAC(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)cn1
InChIInChI=1S/C17H15Cl2N5O/c1-23-9-12(7-20-23)5-6-17(25)22-13-8-21-24(10-13)11-14-15(18)3-2-4-16(14)19/h2-10H,11H2,1H3,(H,22,25)/b6-5+
InChIKeyCZHTXZUPCPAARE-AATRIKPKSA-N
MW376.25 g/mol
LogP3.62
Rot. Bonds5

About (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 6085616) has the molecular formula C17H15Cl2N5O and a molecular weight of 376.25 g/mol. Its IUPAC name is (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
PubChem CID6085616
Molecular FormulaC17H15Cl2N5O
Molecular Weight376.25 g/mol
Exact Mass375.07
IUPAC Name(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
SMILESCn1cc(/C=C/C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)cn1
InChIInChI=1S/C17H15Cl2N5O/c1-23-9-12(7-20-23)5-6-17(25)22-13-8-21-24(10-13)11-14-15(18)3-2-4-16(14)19/h2-10H,11H2,1H3,(H,22,25)/b6-5+
InChIKeyCZHTXZUPCPAARE-AATRIKPKSA-N
XLogP3.62
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.62
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

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]cyclopropanecarboxamide
CID 19395451
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-[(4-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19395496
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19395492
2-chloro-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19395454
(E)-N-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 29110301
(E)-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 19338188
(E)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)prop-2-enamide
CID 19397607
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-3-[4-methoxy-3-(phenoxymethyl)phenyl]prop-2-enamide
CID 19410366
3-(2-chlorophenyl)-N-[1-(5-oxohexyl)pyrazol-4-yl]prop-2-enamide
CID 66928257
(E)-3-(2-chlorophenyl)-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 19409875
(E)-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19285781
4-[[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]amino]benzoic acid
CID 43170119

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide (CID 6085616) is (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is Cn1cc(/C=C/C(=O)Nc2cnn(Cc3c(Cl)cccc3Cl)c2)cn1.
What is the InChIKey of (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CZHTXZUPCPAARE-AATRIKPKSA-N. The full InChI is InChI=1S/C17H15Cl2N5O/c1-23-9-12(7-20-23)5-6-17(25)22-13-8-21-24(10-13)11-14-15(18)3-2-4-16(14)19/h2-10H,11H2,1H3,(H,22,25)/b6-5+.
What are the key properties of (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 376.25 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 6085616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).