(E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine

C22H29N5O — CID 155773329

IUPAC(E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESCOc1ccccc1/C=C/C(NCc1cnn(C)c1)=C1\CC(C)=NN1C(C)C
InChIInChI=1S/C22H29N5O/c1-16(2)27-21(12-17(3)25-27)20(23-13-18-14-24-26(4)15-18)11-10-19-8-6-7-9-22(19)28-5/h6-11,14-16,23H,12-13H2,1-5H3/b11-10+,21-20-
InChIKeyVUFWHVVECOLPCB-VGESBEFTSA-N
MW379.51 g/mol
LogP3.93
Rot. Bonds7

About (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine

(E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine (PubChem CID 155773329) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name(E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
PubChem CID155773329
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name(E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine
SMILESCOc1ccccc1/C=C/C(NCc1cnn(C)c1)=C1\CC(C)=NN1C(C)C
InChIInChI=1S/C22H29N5O/c1-16(2)27-21(12-17(3)25-27)20(23-13-18-14-24-26(4)15-18)11-10-19-8-6-7-9-22(19)28-5/h6-11,14-16,23H,12-13H2,1-5H3/b11-10+,21-20-
InChIKeyVUFWHVVECOLPCB-VGESBEFTSA-N
XLogP3.93
TPSA54.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The IUPAC name of (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine (CID 155773329) is (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine.
What is the SMILES notation for (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The canonical SMILES for (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine is COc1ccccc1/C=C/C(NCc1cnn(C)c1)=C1\CC(C)=NN1C(C)C.
What is the InChIKey of (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
The InChIKey is VUFWHVVECOLPCB-VGESBEFTSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16(2)27-21(12-17(3)25-27)20(23-13-18-14-24-26(4)15-18)11-10-19-8-6-7-9-22(19)28-5/h6-11,14-16,23H,12-13H2,1-5H3/b11-10+,21-20-.
What are the key properties of (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine?
(E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine has a molecular weight of 379.51 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1Z)-3-(2-methoxyphenyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]prop-2-en-1-amine is sourced from PubChem (CID 155773329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).