N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide

C20H21Cl2N5O — CID 3623395

IUPACN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C=Cc1cnn(C)c1C
InChIInChI=1S/C20H21Cl2N5O/c1-12-20(24-19(28)8-6-15-10-23-26(4)13(15)2)14(3)27(25-12)11-16-5-7-17(21)9-18(16)22/h5-10H,11H2,1-4H3,(H,24,28)
InChIKeyBIHQSDIDSAPCFT-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.55
Rot. Bonds5

About N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide

N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 3623395) has the molecular formula C20H21Cl2N5O and a molecular weight of 418.33 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
PubChem CID3623395
Molecular FormulaC20H21Cl2N5O
Molecular Weight418.33 g/mol
Exact Mass417.11
IUPAC NameN-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C=Cc1cnn(C)c1C
InChIInChI=1S/C20H21Cl2N5O/c1-12-20(24-19(28)8-6-15-10-23-26(4)13(15)2)14(3)27(25-12)11-16-5-7-17(21)9-18(16)22/h5-10H,11H2,1-4H3,(H,24,28)
InChIKeyBIHQSDIDSAPCFT-UHFFFAOYSA-N
XLogP4.55
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.55
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-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476051
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 19347004
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-methylpyrazol-1-yl)acetamide
CID 19526401
(E)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 19347005
(E)-3-[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 6024096
2-[5-[[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482340
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methylpyrazole-4-sulfonamide
CID 17022873
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 19267862
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 19480627
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481509
(Z)-N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 93029311
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19412098

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide (CID 3623395) is N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(Cc2ccc(Cl)cc2Cl)c(C)c1NC(=O)C=Cc1cnn(C)c1C.
What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is BIHQSDIDSAPCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N5O/c1-12-20(24-19(28)8-6-15-10-23-26(4)13(15)2)14(3)27(25-12)11-16-5-7-17(21)9-18(16)22/h5-10H,11H2,1-4H3,(H,24,28).
What are the key properties of N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide?
N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 418.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 3623395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).