5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide

C28H38ClN7O2 — CID 146527623

IUPAC5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)c2C(N)=O)cc(CC)c1O
InChIInChI=1S/C28H38ClN7O2/c1-5-19-13-18(14-20(6-2)25(19)37)16-31-27-24(26(30)38)28(34-33-27)32-21-7-8-23(22(29)15-21)36-11-9-35(10-12-36)17(3)4/h7-8,13-15,17,37H,5-6,9-12,16H2,1-4H3,(H2,30,38)(H3,31,32,33,34)
InChIKeyQNBRWIVRBGTZHC-UHFFFAOYSA-N
MW540.11 g/mol
LogP4.88
Rot. Bonds10

About 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide

5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (PubChem CID 146527623) has the molecular formula C28H38ClN7O2 and a molecular weight of 540.11 g/mol. Its IUPAC name is 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
PubChem CID146527623
Molecular FormulaC28H38ClN7O2
Molecular Weight540.11 g/mol
Exact Mass539.28
IUPAC Name5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide
SMILESCCc1cc(CNc2n[nH]c(Nc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)c2C(N)=O)cc(CC)c1O
InChIInChI=1S/C28H38ClN7O2/c1-5-19-13-18(14-20(6-2)25(19)37)16-31-27-24(26(30)38)28(34-33-27)32-21-7-8-23(22(29)15-21)36-11-9-35(10-12-36)17(3)4/h7-8,13-15,17,37H,5-6,9-12,16H2,1-4H3,(H2,30,38)(H3,31,32,33,34)
InChIKeyQNBRWIVRBGTZHC-UHFFFAOYSA-N
XLogP4.88
TPSA122.54 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.11
LogP ≤ 54.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The IUPAC name of 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide (CID 146527623) is 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The canonical SMILES for 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is CCc1cc(CNc2n[nH]c(Nc3ccc(N4CCN(C(C)C)CC4)c(Cl)c3)c2C(N)=O)cc(CC)c1O.
What is the InChIKey of 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
The InChIKey is QNBRWIVRBGTZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O2/c1-5-19-13-18(14-20(6-2)25(19)37)16-31-27-24(26(30)38)28(34-33-27)32-21-7-8-23(22(29)15-21)36-11-9-35(10-12-36)17(3)4/h7-8,13-15,17,37H,5-6,9-12,16H2,1-4H3,(H2,30,38)(H3,31,32,33,34).
What are the key properties of 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide?
5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide has a molecular weight of 540.11 g/mol, XLogP of 4.88, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-(4-propan-2-ylpiperazin-1-yl)anilino]-3-[(3,5-diethyl-4-hydroxyphenyl)methylamino]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 146527623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).