N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide

C33H38Cl3N5O — CID 44534655

IUPACN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide
SMILESCCCc1c(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C33H38Cl3N5O/c1-2-5-31-27(19-38-41(31)32-28(35)16-23(34)17-29(32)36)33(42)39-24-10-8-21(9-11-24)20-40-14-12-22(13-15-40)26-18-37-30-7-4-3-6-25(26)30/h3-4,6-7,16-19,21-22,24,37H,2,5,8-15,20H2,1H3,(H,39,42)
InChIKeySDQZLVIBEVKGDI-UHFFFAOYSA-N
MW627.06 g/mol
LogP8.43
Rot. Bonds8

About N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide

N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide (PubChem CID 44534655) has the molecular formula C33H38Cl3N5O and a molecular weight of 627.06 g/mol. Its IUPAC name is N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide
PubChem CID44534655
Molecular FormulaC33H38Cl3N5O
Molecular Weight627.06 g/mol
Exact Mass625.21
IUPAC NameN-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide
SMILESCCCc1c(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cnn1-c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C33H38Cl3N5O/c1-2-5-31-27(19-38-41(31)32-28(35)16-23(34)17-29(32)36)33(42)39-24-10-8-21(9-11-24)20-40-14-12-22(13-15-40)26-18-37-30-7-4-3-6-25(26)30/h3-4,6-7,16-19,21-22,24,37H,2,5,8-15,20H2,1H3,(H,39,42)
InChIKeySDQZLVIBEVKGDI-UHFFFAOYSA-N
XLogP8.43
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.06
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide (CID 44534655) is N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide is CCCc1c(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cnn1-c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide?
The InChIKey is SDQZLVIBEVKGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38Cl3N5O/c1-2-5-31-27(19-38-41(31)32-28(35)16-23(34)17-29(32)36)33(42)39-24-10-8-21(9-11-24)20-40-14-12-22(13-15-40)26-18-37-30-7-4-3-6-25(26)30/h3-4,6-7,16-19,21-22,24,37H,2,5,8-15,20H2,1H3,(H,39,42).
What are the key properties of N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide?
N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide has a molecular weight of 627.06 g/mol, XLogP of 8.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propyl-1-(2,4,6-trichlorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 44534655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).