3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide

C23H29ClN4OS — CID 92662168

IUPAC3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)C1
InChIInChI=1S/C23H29ClN4OS/c1-15-11-16(2)14-28(13-15)10-4-9-25-22(29)20-12-19-21(26-27(3)23(19)30-20)17-5-7-18(24)8-6-17/h5-8,12,15-16H,4,9-11,13-14H2,1-3H3,(H,25,29)/t15-,16-/m1/s1
InChIKeyWKSYPXGXVNLNKM-HZPDHXFCSA-N
MW445.03 g/mol
LogP5.05
Rot. Bonds6

About 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide

3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 92662168) has the molecular formula C23H29ClN4OS and a molecular weight of 445.03 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
PubChem CID92662168
Molecular FormulaC23H29ClN4OS
Molecular Weight445.03 g/mol
Exact Mass444.18
IUPAC Name3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide
SMILESC[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)C1
InChIInChI=1S/C23H29ClN4OS/c1-15-11-16(2)14-28(13-15)10-4-9-25-22(29)20-12-19-21(26-27(3)23(19)30-20)17-5-7-18(24)8-6-17/h5-8,12,15-16H,4,9-11,13-14H2,1-3H3,(H,25,29)/t15-,16-/m1/s1
InChIKeyWKSYPXGXVNLNKM-HZPDHXFCSA-N
XLogP5.05
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.03
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 92662168) is 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide is C[C@@H]1C[C@@H](C)CN(CCCNC(=O)c2cc3c(-c4ccc(Cl)cc4)nn(C)c3s2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is WKSYPXGXVNLNKM-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H29ClN4OS/c1-15-11-16(2)14-28(13-15)10-4-9-25-22(29)20-12-19-21(26-27(3)23(19)30-20)17-5-7-18(24)8-6-17/h5-8,12,15-16H,4,9-11,13-14H2,1-3H3,(H,25,29)/t15-,16-/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide?
3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 445.03 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-1-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 92662168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).