3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide

C17H16N6O2 — CID 86701880

IUPAC3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(/C=N/c2n[nH]c(Nc3cccnc3)c2C(N)=O)cc1
InChIInChI=1S/C17H16N6O2/c1-25-13-6-4-11(5-7-13)9-20-16-14(15(18)24)17(23-22-16)21-12-3-2-8-19-10-12/h2-10H,1H3,(H2,18,24)(H2,21,22,23)/b20-9+
InChIKeyQCMHCSKTSFWLPG-AWQFTUOYSA-N
MW336.36 g/mol
LogP2.41
Rot. Bonds6

About 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide

3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide (PubChem CID 86701880) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
PubChem CID86701880
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
SMILESCOc1ccc(/C=N/c2n[nH]c(Nc3cccnc3)c2C(N)=O)cc1
InChIInChI=1S/C17H16N6O2/c1-25-13-6-4-11(5-7-13)9-20-16-14(15(18)24)17(23-22-16)21-12-3-2-8-19-10-12/h2-10H,1H3,(H2,18,24)(H2,21,22,23)/b20-9+
InChIKeyQCMHCSKTSFWLPG-AWQFTUOYSA-N
XLogP2.41
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 52.41
H-Bond Donors ≤ 53
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 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide (CID 86701880) is 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide is COc1ccc(/C=N/c2n[nH]c(Nc3cccnc3)c2C(N)=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide?
The InChIKey is QCMHCSKTSFWLPG-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-25-13-6-4-11(5-7-13)9-20-16-14(15(18)24)17(23-22-16)21-12-3-2-8-19-10-12/h2-10H,1H3,(H2,18,24)(H2,21,22,23)/b20-9+.
What are the key properties of 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide?
3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide has a molecular weight of 336.36 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 86701880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).