5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide

C26H34N6O3 — CID 145112246

IUPAC5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(C4CC(C)OC(C)C4)nc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C26H34N6O3/c1-5-18-11-17(8-14(2)23(18)33)12-29-25-22(24(27)34)26(32-31-25)30-20-6-7-21(28-13-20)19-9-15(3)35-16(4)10-19/h6-8,11,13,15-16,19,33H,5,9-10,12H2,1-4H3,(H2,27,34)(H3,29,30,31,32)
InChIKeyGHDBCMIIXASNKF-UHFFFAOYSA-N
MW478.60 g/mol
LogP4.51
Rot. Bonds8

About 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 145112246) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID145112246
Molecular FormulaC26H34N6O3
Molecular Weight478.60 g/mol
Exact Mass478.27
IUPAC Name5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(C4CC(C)OC(C)C4)nc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C26H34N6O3/c1-5-18-11-17(8-14(2)23(18)33)12-29-25-22(24(27)34)26(32-31-25)30-20-6-7-21(28-13-20)19-9-15(3)35-16(4)10-19/h6-8,11,13,15-16,19,33H,5,9-10,12H2,1-4H3,(H2,27,34)(H3,29,30,31,32)
InChIKeyGHDBCMIIXASNKF-UHFFFAOYSA-N
XLogP4.51
TPSA138.18 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.60
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(4-hydroxyphenyl)methylamino]-5-[[6-(trifluoromethyl)pyridin-3-yl]amino]-1H-pyrazole-4-carboxamide
CID 71765106
3-[(4-fluoro-3-hydroxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 89903538
N-[5-(5-fluoro-2-hydroxyphenyl)-1H-pyrazol-3-yl]pyrazine-2-carboxamide
CID 155106311
5-[(6-chloro-3-pyridinyl)amino]-3-[(4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
CID 71765105
3-[(2-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 71765520
3-[(4-methoxy-2,5-dimethylphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 71765556
3-[(4-hydroxy-3-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 71765561
5-((4-methoxybenzylidene)amino)-3-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 86701880
5-((3-hydroxybenzylidene)amino)-3-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 86701900
3-[(4-methoxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 89815581
3-[(3-hydroxyphenyl)methylamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 89815784
3-[(2-methoxyphenyl)methylideneamino]-5-(pyridin-3-ylamino)-1H-pyrazole-4-carboxamide
CID 89815859

Frequently Asked Questions

What is the IUPAC name of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 145112246) is 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(C4CC(C)OC(C)C4)nc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is GHDBCMIIXASNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-5-18-11-17(8-14(2)23(18)33)12-29-25-22(24(27)34)26(32-31-25)30-20-6-7-21(28-13-20)19-9-15(3)35-16(4)10-19/h6-8,11,13,15-16,19,33H,5,9-10,12H2,1-4H3,(H2,27,34)(H3,29,30,31,32).
What are the key properties of 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 478.60 g/mol, XLogP of 4.51, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-(2,6-dimethyloxan-4-yl)-3-pyridinyl]amino]-3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 145112246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).