N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine

C21H29N5O — CID 155773336

IUPACN-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine
SMILES[H]/N=C(\C=C)CNC(/C=C/c1cccnc1OCC)=C1/CC(C)=NN1C(C)C
InChIInChI=1S/C21H29N5O/c1-6-18(22)14-24-19(20-13-16(5)25-26(20)15(3)4)11-10-17-9-8-12-23-21(17)27-7-2/h6,8-12,15,22,24H,1,7,13-14H2,2-5H3/b11-10+,20-19-,22-18+
InChIKeyRENINPNWZYUWPI-AKXCEJLWSA-N
MW367.50 g/mol
LogP3.99
Rot. Bonds9

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

N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine (PubChem CID 155773336) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine.

Molecular Properties

Compound NameN-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine
PubChem CID155773336
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine
SMILES[H]/N=C(\C=C)CNC(/C=C/c1cccnc1OCC)=C1/CC(C)=NN1C(C)C
InChIInChI=1S/C21H29N5O/c1-6-18(22)14-24-19(20-13-16(5)25-26(20)15(3)4)11-10-17-9-8-12-23-21(17)27-7-2/h6,8-12,15,22,24H,1,7,13-14H2,2-5H3/b11-10+,20-19-,22-18+
InChIKeyRENINPNWZYUWPI-AKXCEJLWSA-N
XLogP3.99
TPSA73.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine?
The IUPAC name of N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine (CID 155773336) is N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine.
What is the SMILES notation for N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine?
The canonical SMILES for N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine is [H]/N=C(\C=C)CNC(/C=C/c1cccnc1OCC)=C1/CC(C)=NN1C(C)C.
What is the InChIKey of N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine?
The InChIKey is RENINPNWZYUWPI-AKXCEJLWSA-N. The full InChI is InChI=1S/C21H29N5O/c1-6-18(22)14-24-19(20-13-16(5)25-26(20)15(3)4)11-10-17-9-8-12-23-21(17)27-7-2/h6,8-12,15,22,24H,1,7,13-14H2,2-5H3/b11-10+,20-19-,22-18+.
What are the key properties of N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine?
N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine has a molecular weight of 367.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,1Z)-3-(2-ethoxy-3-pyridinyl)-1-(5-methyl-2-propan-2-yl-4H-pyrazol-3-ylidene)prop-2-enyl]-2-iminobut-3-en-1-amine is sourced from PubChem (CID 155773336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).