3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide

C25H24N4O3 — CID 136906005

IUPAC3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(C(=O)N/N=C\c2c(O)ccc3ccccc23)[nH]n1
InChIInChI=1S/C25H24N4O3/c1-2-3-14-32-24-11-7-6-10-19(24)21-15-22(28-27-21)25(31)29-26-16-20-18-9-5-4-8-17(18)12-13-23(20)30/h4-13,15-16,30H,2-3,14H2,1H3,(H,27,28)(H,29,31)/b26-16-
InChIKeyYDGVOROBSKBLLP-QQXSKIMKSA-N
MW428.49 g/mol
LogP4.88
Rot. Bonds8

About 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide

3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (PubChem CID 136906005) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
PubChem CID136906005
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
SMILESCCCCOc1ccccc1-c1cc(C(=O)N/N=C\c2c(O)ccc3ccccc23)[nH]n1
InChIInChI=1S/C25H24N4O3/c1-2-3-14-32-24-11-7-6-10-19(24)21-15-22(28-27-21)25(31)29-26-16-20-18-9-5-4-8-17(18)12-13-23(20)30/h4-13,15-16,30H,2-3,14H2,1H3,(H,27,28)(H,29,31)/b26-16-
InChIKeyYDGVOROBSKBLLP-QQXSKIMKSA-N
XLogP4.88
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-butoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135641959
3-(2-butoxyphenyl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 6888513
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-phenyl-1H-pyrazole-5-carboxamide
CID 136700625
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(2-methoxynaphthalen-1-yl)-1H-pyrazole-5-carboxamide
CID 136861823
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135679725
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 135685456
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(4-propan-2-yloxyphenyl)-1H-pyrazole-5-carboxamide
CID 136890839
N-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(3-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185189
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-3-[4-(naphthalen-1-ylmethoxy)phenyl]-1H-pyrazole-5-carboxamide
CID 135651360
3-(2,5-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 4528877
N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-(2-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 136700627
N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-(2-propoxyphenyl)-1H-pyrazole-5-carboxamide
CID 6900472

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide (CID 136906005) is 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is CCCCOc1ccccc1-c1cc(C(=O)N/N=C\c2c(O)ccc3ccccc23)[nH]n1.
What is the InChIKey of 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
The InChIKey is YDGVOROBSKBLLP-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-2-3-14-32-24-11-7-6-10-19(24)21-15-22(28-27-21)25(31)29-26-16-20-18-9-5-4-8-17(18)12-13-23(20)30/h4-13,15-16,30H,2-3,14H2,1H3,(H,27,28)(H,29,31)/b26-16-.
What are the key properties of 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide?
3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyphenyl)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 136906005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).