3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile

C16H14N6O — CID 71765407

IUPAC3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(O)cc2)n[nH]c1Nc1cccnc1
InChIInChI=1S/C16H14N6O/c17-8-14-15(19-9-11-3-5-13(23)6-4-11)21-22-16(14)20-12-2-1-7-18-10-12/h1-7,10,23H,9H2,(H3,19,20,21,22)
InChIKeyNMMDUKLZOPQLLE-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.74
Rot. Bonds5

About 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile

3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile (PubChem CID 71765407) has the molecular formula C16H14N6O and a molecular weight of 306.33 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile
PubChem CID71765407
Molecular FormulaC16H14N6O
Molecular Weight306.33 g/mol
Exact Mass306.12
IUPAC Name3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(O)cc2)n[nH]c1Nc1cccnc1
InChIInChI=1S/C16H14N6O/c17-8-14-15(19-9-11-3-5-13(23)6-4-11)21-22-16(14)20-12-2-1-7-18-10-12/h1-7,10,23H,9H2,(H3,19,20,21,22)
InChIKeyNMMDUKLZOPQLLE-UHFFFAOYSA-N
XLogP2.74
TPSA109.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile (CID 71765407) is 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile is N#Cc1c(NCc2ccc(O)cc2)n[nH]c1Nc1cccnc1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile?
The InChIKey is NMMDUKLZOPQLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O/c17-8-14-15(19-9-11-3-5-13(23)6-4-11)21-22-16(14)20-12-2-1-7-18-10-12/h1-7,10,23H,9H2,(H3,19,20,21,22).
What are the key properties of 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile?
3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 306.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 71765407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).