N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

C27H24N4O3 — CID 6803299

IUPACN-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NN=CC=Cc3ccccc3)[nH]n2)ccc1OCc1ccccc1
InChIInChI=1S/C27H24N4O3/c1-33-26-17-22(14-15-25(26)34-19-21-11-6-3-7-12-21)23-18-24(30-29-23)27(32)31-28-16-8-13-20-9-4-2-5-10-20/h2-18H,19H2,1H3,(H,29,30)(H,31,32)
InChIKeyCFCFRXDZSTUINP-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.09
Rot. Bonds9

About N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide (PubChem CID 6803299) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
PubChem CID6803299
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC NameN-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
SMILESCOc1cc(-c2cc(C(=O)NN=CC=Cc3ccccc3)[nH]n2)ccc1OCc1ccccc1
InChIInChI=1S/C27H24N4O3/c1-33-26-17-22(14-15-25(26)34-19-21-11-6-3-7-12-21)23-18-24(30-29-23)27(32)31-28-16-8-13-20-9-4-2-5-10-20/h2-18H,19H2,1H3,(H,29,30)(H,31,32)
InChIKeyCFCFRXDZSTUINP-UHFFFAOYSA-N
XLogP5.09
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135641984
3-(4-methoxyphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6861965
3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 4559405
N-(cinnamylideneamino)-3,4-dimethoxybenzamide
CID 6824789
3-(4-fluorophenyl)-N-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6869495
N-[(E)-1H-indol-3-ylmethylideneamino]-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-1H-pyrazole-5-carboxamide
CID 135641990
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 5445416
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135615774
3-(4-methoxyphenyl)-N-[(4-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4527834
N-[(4-methoxyphenyl)methylideneamino]-3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 3684671
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-oxo-4-phenyl-1H-pyrimidine-6-carboxamide
CID 110525461
3-(3,4-dimethoxyphenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135625974

Frequently Asked Questions

What is the IUPAC name of N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide (CID 6803299) is N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide is COc1cc(-c2cc(C(=O)NN=CC=Cc3ccccc3)[nH]n2)ccc1OCc1ccccc1.
What is the InChIKey of N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is CFCFRXDZSTUINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-33-26-17-22(14-15-25(26)34-19-21-11-6-3-7-12-21)23-18-24(30-29-23)27(32)31-28-16-8-13-20-9-4-2-5-10-20/h2-18H,19H2,1H3,(H,29,30)(H,31,32).
What are the key properties of N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide?
N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 452.51 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cinnamylideneamino)-3-(3-methoxy-4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 6803299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).