1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide

C33H40ClN5O — CID 44534463

IUPAC1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN5O/c1-2-5-32-30(21-36-39(32)27-14-10-25(34)11-15-27)33(40)37-26-12-8-23(9-13-26)22-38-18-16-24(17-19-38)29-20-35-31-7-4-3-6-28(29)31/h3-4,6-7,10-11,14-15,20-21,23-24,26,35H,2,5,8-9,12-13,16-19,22H2,1H3,(H,37,40)
InChIKeyMFBKBKZDLWWNDL-UHFFFAOYSA-N
MW558.17 g/mol
LogP7.13
Rot. Bonds8

About 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide (PubChem CID 44534463) has the molecular formula C33H40ClN5O and a molecular weight of 558.17 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide
PubChem CID44534463
Molecular FormulaC33H40ClN5O
Molecular Weight558.17 g/mol
Exact Mass557.29
IUPAC Name1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide
SMILESCCCc1c(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C33H40ClN5O/c1-2-5-32-30(21-36-39(32)27-14-10-25(34)11-15-27)33(40)37-26-12-8-23(9-13-26)22-38-18-16-24(17-19-38)29-20-35-31-7-4-3-6-28(29)31/h3-4,6-7,10-11,14-15,20-21,23-24,26,35H,2,5,8-9,12-13,16-19,22H2,1H3,(H,37,40)
InChIKeyMFBKBKZDLWWNDL-UHFFFAOYSA-N
XLogP7.13
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.17
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide (CID 44534463) is 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide is CCCc1c(C(=O)NC2CCC(CN3CCC(c4c[nH]c5ccccc45)CC3)CC2)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide?
The InChIKey is MFBKBKZDLWWNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O/c1-2-5-32-30(21-36-39(32)27-14-10-25(34)11-15-27)33(40)37-26-12-8-23(9-13-26)22-38-18-16-24(17-19-38)29-20-35-31-7-4-3-6-28(29)31/h3-4,6-7,10-11,14-15,20-21,23-24,26,35H,2,5,8-9,12-13,16-19,22H2,1H3,(H,37,40).
What are the key properties of 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide has a molecular weight of 558.17 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[4-[[4-(1H-indol-3-yl)piperidin-1-yl]methyl]cyclohexyl]-5-propylpyrazole-4-carboxamide is sourced from PubChem (CID 44534463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).