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

C20H27N5S — CID 155773326

IUPAC(E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine
SMILESCC1=NN(C(C)C)/C(=C(/C=C/c2ccsc2C)NCc2cnn(C)c2)C1
InChIInChI=1S/C20H27N5S/c1-14(2)25-20(10-15(3)23-25)19(7-6-18-8-9-26-16(18)4)21-11-17-12-22-24(5)13-17/h6-9,12-14,21H,10-11H2,1-5H3/b7-6+,20-19-
InChIKeyWAPDOWPXYQRTDC-NVZWLTETSA-N
MW369.54 g/mol
LogP4.29
Rot. Bonds6

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

(E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine (PubChem CID 155773326) has the molecular formula C20H27N5S and a molecular weight of 369.54 g/mol. Its IUPAC name is (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine
PubChem CID155773326
Molecular FormulaC20H27N5S
Molecular Weight369.54 g/mol
Exact Mass369.20
IUPAC Name(E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine
SMILESCC1=NN(C(C)C)/C(=C(/C=C/c2ccsc2C)NCc2cnn(C)c2)C1
InChIInChI=1S/C20H27N5S/c1-14(2)25-20(10-15(3)23-25)19(7-6-18-8-9-26-16(18)4)21-11-17-12-22-24(5)13-17/h6-9,12-14,21H,10-11H2,1-5H3/b7-6+,20-19-
InChIKeyWAPDOWPXYQRTDC-NVZWLTETSA-N
XLogP4.29
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine?
The IUPAC name of (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine (CID 155773326) is (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine.
What is the SMILES notation for (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine?
The canonical SMILES for (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine is CC1=NN(C(C)C)/C(=C(/C=C/c2ccsc2C)NCc2cnn(C)c2)C1.
What is the InChIKey of (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine?
The InChIKey is WAPDOWPXYQRTDC-NVZWLTETSA-N. The full InChI is InChI=1S/C20H27N5S/c1-14(2)25-20(10-15(3)23-25)19(7-6-18-8-9-26-16(18)4)21-11-17-12-22-24(5)13-17/h6-9,12-14,21H,10-11H2,1-5H3/b7-6+,20-19-.
What are the key properties of (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine?
(E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine has a molecular weight of 369.54 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,1Z)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)-N-[(1-methylpyrazol-4-yl)methyl]-3-(2-methylthiophen-3-yl)prop-2-en-1-amine is sourced from PubChem (CID 155773326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).