3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide

C25H32N6O2 — CID 121432088

IUPAC3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
SMILESCC(C)C1CCN(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2)CC1
InChIInChI=1S/C25H32N6O2/c1-16(2)18-11-13-31(14-12-18)20-7-5-19(6-8-20)28-25-22(23(26)33)24(29-30-25)27-15-17-3-9-21(32)10-4-17/h3-10,16,18,32H,11-15H2,1-2H3,(H2,26,33)(H3,27,28,29,30)
InChIKeyDNGTWYHEIMHSJA-UHFFFAOYSA-N
MW448.57 g/mol
LogP4.44
Rot. Bonds8

About 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide

3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide (PubChem CID 121432088) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
PubChem CID121432088
Molecular FormulaC25H32N6O2
Molecular Weight448.57 g/mol
Exact Mass448.26
IUPAC Name3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide
SMILESCC(C)C1CCN(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2)CC1
InChIInChI=1S/C25H32N6O2/c1-16(2)18-11-13-31(14-12-18)20-7-5-19(6-8-20)28-25-22(23(26)33)24(29-30-25)27-15-17-3-9-21(32)10-4-17/h3-10,16,18,32H,11-15H2,1-2H3,(H2,26,33)(H3,27,28,29,30)
InChIKeyDNGTWYHEIMHSJA-UHFFFAOYSA-N
XLogP4.44
TPSA119.30 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide (CID 121432088) is 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide is CC(C)C1CCN(c2ccc(Nc3[nH]nc(NCc4ccc(O)cc4)c3C(N)=O)cc2)CC1.
What is the InChIKey of 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
The InChIKey is DNGTWYHEIMHSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-16(2)18-11-13-31(14-12-18)20-7-5-19(6-8-20)28-25-22(23(26)33)24(29-30-25)27-15-17-3-9-21(32)10-4-17/h3-10,16,18,32H,11-15H2,1-2H3,(H2,26,33)(H3,27,28,29,30).
What are the key properties of 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide?
3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide has a molecular weight of 448.57 g/mol, XLogP of 4.44, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxyphenyl)methylamino]-5-[4-(4-propan-2-ylpiperidin-1-yl)anilino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 121432088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).