(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide

C21H25N5O — CID 1001179

IUPAC(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cn1
InChIInChI=1S/C21H25N5O/c1-5-25-13-18(12-22-25)10-11-20(27)23-21-16(3)24-26(17(21)4)14-19-9-7-6-8-15(19)2/h6-13H,5,14H2,1-4H3,(H,23,27)/b11-10+
InChIKeyKVMYVXFOMDCWAW-ZHACJKMWSA-N
MW363.47 g/mol
LogP3.72
Rot. Bonds6

About (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide

(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (PubChem CID 1001179) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
PubChem CID1001179
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
SMILESCCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cn1
InChIInChI=1S/C21H25N5O/c1-5-25-13-18(12-22-25)10-11-20(27)23-21-16(3)24-26(17(21)4)14-19-9-7-6-8-15(19)2/h6-13H,5,14H2,1-4H3,(H,23,27)/b11-10+
InChIKeyKVMYVXFOMDCWAW-ZHACJKMWSA-N
XLogP3.72
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide (CID 1001179) is (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is CCn1cc(/C=C/C(=O)Nc2c(C)nn(Cc3ccccc3C)c2C)cn1.
What is the InChIKey of (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is KVMYVXFOMDCWAW-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H25N5O/c1-5-25-13-18(12-22-25)10-11-20(27)23-21-16(3)24-26(17(21)4)14-19-9-7-6-8-15(19)2/h6-13H,5,14H2,1-4H3,(H,23,27)/b11-10+.
What are the key properties of (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 363.47 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 1001179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).