N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide

C23H17ClN4O — CID 4139061

IUPACN-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
SMILESO=C(NN=CC(Cl)=Cc1ccccc1)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C23H17ClN4O/c24-20(12-16-6-2-1-3-7-16)15-25-28-23(29)22-14-21(26-27-22)19-11-10-17-8-4-5-9-18(17)13-19/h1-15H,(H,26,27)(H,28,29)
InChIKeyHRNSQVIZKDTUTD-UHFFFAOYSA-N
MW400.87 g/mol
LogP5.23
Rot. Bonds5

About N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide

N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide (PubChem CID 4139061) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
PubChem CID4139061
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC NameN-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
SMILESO=C(NN=CC(Cl)=Cc1ccccc1)c1cc(-c2ccc3ccccc3c2)n[nH]1
InChIInChI=1S/C23H17ClN4O/c24-20(12-16-6-2-1-3-7-16)15-25-28-23(29)22-14-21(26-27-22)19-11-10-17-8-4-5-9-18(17)13-19/h1-15H,(H,26,27)(H,28,29)
InChIKeyHRNSQVIZKDTUTD-UHFFFAOYSA-N
XLogP5.23
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 2868809
N-[(3-chlorophenyl)methylideneamino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 3393712
N-(anthracen-9-ylmethylideneamino)-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 4046792
3-naphthalen-2-yl-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 86771747
3-(4-chlorophenyl)-N-[(2-methyl-3-phenylprop-2-enylidene)amino]-1H-pyrazole-5-carboxamide
CID 1362287
N-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1356392
N-[(Z)-[(Z)-2-chloro-3-phenylprop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
CID 9025596
3-(4-bromophenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6002219
N-(1H-indol-3-ylmethylideneamino)-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide
CID 1351696
3-(4-ethylphenyl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
CID 6383435
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-4-fluorobenzamide
CID 3883707
N-[(2-bromo-3-phenylprop-2-enylidene)amino]-3-(3-ethoxyphenyl)-1H-pyrazole-5-carboxamide
CID 1185211

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide (CID 4139061) is N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide is O=C(NN=CC(Cl)=Cc1ccccc1)c1cc(-c2ccc3ccccc3c2)n[nH]1.
What is the InChIKey of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
The InChIKey is HRNSQVIZKDTUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O/c24-20(12-16-6-2-1-3-7-16)15-25-28-23(29)22-14-21(26-27-22)19-11-10-17-8-4-5-9-18(17)13-19/h1-15H,(H,26,27)(H,28,29).
What are the key properties of N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide?
N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide has a molecular weight of 400.87 g/mol, XLogP of 5.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-phenylprop-2-enylidene)amino]-3-naphthalen-2-yl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 4139061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).