1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

C25H29N7OS — CID 46231856

IUPAC1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1nc(-c2ccccc2)c2cc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)sc21
InChIInChI=1S/C25H29N7OS/c1-3-32-24-20(22(29-32)19-8-5-4-6-9-19)16-21(34-24)23(33)28-18(2)17-30-12-14-31(15-13-30)25-26-10-7-11-27-25/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,33)
InChIKeyQQNPMGDBNUSVCE-UHFFFAOYSA-N
MW475.62 g/mol
LogP3.52
Rot. Bonds7

About 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide

1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 46231856) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID46231856
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCCn1nc(-c2ccccc2)c2cc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)sc21
InChIInChI=1S/C25H29N7OS/c1-3-32-24-20(22(29-32)19-8-5-4-6-9-19)16-21(34-24)23(33)28-18(2)17-30-12-14-31(15-13-30)25-26-10-7-11-27-25/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,33)
InChIKeyQQNPMGDBNUSVCE-UHFFFAOYSA-N
XLogP3.52
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide (CID 46231856) is 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is CCn1nc(-c2ccccc2)c2cc(C(=O)NC(C)CN3CCN(c4ncccn4)CC3)sc21.
What is the InChIKey of 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is QQNPMGDBNUSVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-3-32-24-20(22(29-32)19-8-5-4-6-9-19)16-21(34-24)23(33)28-18(2)17-30-12-14-31(15-13-30)25-26-10-7-11-27-25/h4-11,16,18H,3,12-15,17H2,1-2H3,(H,28,33).
What are the key properties of 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide?
1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 475.62 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-phenyl-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 46231856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).