2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal

C26H24N4O — CID 170003197

IUPAC2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal
SMILESC=C(C=O)CNCc1ccc(-c2ccccc2)cc1-c1ccn(Cc2cccnc2)n1
InChIInChI=1S/C26H24N4O/c1-20(19-31)15-28-17-24-10-9-23(22-7-3-2-4-8-22)14-25(24)26-11-13-30(29-26)18-21-6-5-12-27-16-21/h2-14,16,19,28H,1,15,17-18H2
InChIKeyQQLFZHGTMJIGHR-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.51
Rot. Bonds9

About 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal

2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal (PubChem CID 170003197) has the molecular formula C26H24N4O and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal.

Molecular Properties

Compound Name2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal
PubChem CID170003197
Molecular FormulaC26H24N4O
Molecular Weight408.51 g/mol
Exact Mass408.20
IUPAC Name2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal
SMILESC=C(C=O)CNCc1ccc(-c2ccccc2)cc1-c1ccn(Cc2cccnc2)n1
InChIInChI=1S/C26H24N4O/c1-20(19-31)15-28-17-24-10-9-23(22-7-3-2-4-8-22)14-25(24)26-11-13-30(29-26)18-21-6-5-12-27-16-21/h2-14,16,19,28H,1,15,17-18H2
InChIKeyQQLFZHGTMJIGHR-UHFFFAOYSA-N
XLogP4.51
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[3-phenyl-5-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]acetic acid
CID 168965601
3-(methylsulfamoyl)-N-[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]propanamide
CID 169043428
3-(1-benzylpyrazol-3-yl)pyridine
CID 99964671
2-[4-(1-methylpyrazol-3-yl)-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]anilino]ethanesulfonic acid
CID 169043322
1-[2-phenyl-4-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]prop-2-en-1-one
CID 169130130
4-benzyl-N-[2-(methylaminosulfanyl)ethyl]-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]aniline
CID 168965296
3-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]pyridine-4-carboxamide
CID 169043311
2-[(benzylamino)methyl]-4-pyridin-3-ylphenol
CID 26341008
3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyridine
CID 99964672
4-methoxy-2-[3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]pyrimidine
CID 28664911
5-[[3-(3-phenylphenyl)pyrazol-1-yl]methyl]pyridin-2-amine
CID 168965374
2-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 801778

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal?
The IUPAC name of 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal (CID 170003197) is 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal.
What is the SMILES notation for 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal?
The canonical SMILES for 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal is C=C(C=O)CNCc1ccc(-c2ccccc2)cc1-c1ccn(Cc2cccnc2)n1.
What is the InChIKey of 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal?
The InChIKey is QQLFZHGTMJIGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O/c1-20(19-31)15-28-17-24-10-9-23(22-7-3-2-4-8-22)14-25(24)26-11-13-30(29-26)18-21-6-5-12-27-16-21/h2-14,16,19,28H,1,15,17-18H2.
What are the key properties of 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal?
2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal has a molecular weight of 408.51 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-phenyl-2-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl]methylamino]methyl]prop-2-enal is sourced from PubChem (CID 170003197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).