3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide

C26H28N6O2 — CID 146526827

IUPAC3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(CC)c1O
InChIInChI=1S/C26H28N6O2/c1-3-17-12-16(13-18(4-2)23(17)33)14-29-25-22(24(27)34)26(32-31-25)30-21-9-7-19(8-10-21)20-6-5-11-28-15-20/h5-13,15,33H,3-4,14H2,1-2H3,(H2,27,34)(H3,29,30,31,32)
InChIKeyIXNXKRXBUQJALI-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.76
Rot. Bonds9

About 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide

3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide (PubChem CID 146526827) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
PubChem CID146526827
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(CC)c1O
InChIInChI=1S/C26H28N6O2/c1-3-17-12-16(13-18(4-2)23(17)33)14-29-25-22(24(27)34)26(32-31-25)30-21-9-7-19(8-10-21)20-6-5-11-28-15-20/h5-13,15,33H,3-4,14H2,1-2H3,(H2,27,34)(H3,29,30,31,32)
InChIKeyIXNXKRXBUQJALI-UHFFFAOYSA-N
XLogP4.76
TPSA128.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide (CID 146526827) is 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(-c4cccnc4)cc3)c2C(N)=O)cc(CC)c1O.
What is the InChIKey of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
The InChIKey is IXNXKRXBUQJALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-3-17-12-16(13-18(4-2)23(17)33)14-29-25-22(24(27)34)26(32-31-25)30-21-9-7-19(8-10-21)20-6-5-11-28-15-20/h5-13,15,33H,3-4,14H2,1-2H3,(H2,27,34)(H3,29,30,31,32).
What are the key properties of 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide?
3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-5-(4-pyridin-3-ylanilino)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146526827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).