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

C28H38N8O2 — CID 146526822

IUPAC3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(N5CCCC5)CC4)nc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C28H38N8O2/c1-3-20-15-19(14-18(2)25(20)37)16-31-27-24(26(29)38)28(34-33-27)32-21-6-7-23(30-17-21)36-12-8-22(9-13-36)35-10-4-5-11-35/h6-7,14-15,17,22,37H,3-5,8-13,16H2,1-2H3,(H2,29,38)(H3,31,32,33,34)
InChIKeyULSNZOBHANBEOE-UHFFFAOYSA-N
MW518.67 g/mol
LogP3.90
Rot. Bonds9

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

3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide (PubChem CID 146526822) has the molecular formula C28H38N8O2 and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide
PubChem CID146526822
Molecular FormulaC28H38N8O2
Molecular Weight518.67 g/mol
Exact Mass518.31
IUPAC Name3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(N5CCCC5)CC4)nc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C28H38N8O2/c1-3-20-15-19(14-18(2)25(20)37)16-31-27-24(26(29)38)28(34-33-27)32-21-6-7-23(30-17-21)36-12-8-22(9-13-36)35-10-4-5-11-35/h6-7,14-15,17,22,37H,3-5,8-13,16H2,1-2H3,(H2,29,38)(H3,31,32,33,34)
InChIKeyULSNZOBHANBEOE-UHFFFAOYSA-N
XLogP3.90
TPSA135.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.67
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide (CID 146526822) is 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(N4CCC(N5CCCC5)CC4)nc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
The InChIKey is ULSNZOBHANBEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N8O2/c1-3-20-15-19(14-18(2)25(20)37)16-31-27-24(26(29)38)28(34-33-27)32-21-6-7-23(30-17-21)36-12-8-22(9-13-36)35-10-4-5-11-35/h6-7,14-15,17,22,37H,3-5,8-13,16H2,1-2H3,(H2,29,38)(H3,31,32,33,34).
What are the key properties of 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide?
3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide has a molecular weight of 518.67 g/mol, XLogP of 3.90, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-4-hydroxy-5-methylphenyl)methylamino]-5-[[6-(4-pyrrolidin-1-ylpiperidin-1-yl)-3-pyridinyl]amino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146526822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).