3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide

C24H25N5O2 — CID 146762671

IUPAC3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(-n4cccc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H25N5O2/c1-15-11-18(12-16(2)22(15)30)14-26-24-21(23(25)31)20(27-28-24)13-17-5-7-19(8-6-17)29-9-3-4-10-29/h3-12,30H,13-14H2,1-2H3,(H2,25,31)(H2,26,27,28)
InChIKeyRPSVUKHEGHJWPC-UHFFFAOYSA-N
MW415.50 g/mol
LogP3.82
Rot. Bonds7

About 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide

3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide (PubChem CID 146762671) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
PubChem CID146762671
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide
SMILESCc1cc(CNc2n[nH]c(Cc3ccc(-n4cccc4)cc3)c2C(N)=O)cc(C)c1O
InChIInChI=1S/C24H25N5O2/c1-15-11-18(12-16(2)22(15)30)14-26-24-21(23(25)31)20(27-28-24)13-17-5-7-19(8-6-17)29-9-3-4-10-29/h3-12,30H,13-14H2,1-2H3,(H2,25,31)(H2,26,27,28)
InChIKeyRPSVUKHEGHJWPC-UHFFFAOYSA-N
XLogP3.82
TPSA108.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide (CID 146762671) is 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide is Cc1cc(CNc2n[nH]c(Cc3ccc(-n4cccc4)cc3)c2C(N)=O)cc(C)c1O.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?
The InChIKey is RPSVUKHEGHJWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-15-11-18(12-16(2)22(15)30)14-26-24-21(23(25)31)20(27-28-24)13-17-5-7-19(8-6-17)29-9-3-4-10-29/h3-12,30H,13-14H2,1-2H3,(H2,25,31)(H2,26,27,28).
What are the key properties of 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide has a molecular weight of 415.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethylphenyl)methylamino]-5-[(4-pyrrol-1-ylphenyl)methyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146762671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).