3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide

C21H26N6O2S — CID 11846198

IUPAC3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide
SMILESCC(C)NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1
InChIInChI=1S/C21H26N6O2S/c1-13(2)22-21(29)17-12-16-18(30-17)19(25-24-16)23-20(28)14-4-6-15(7-5-14)27-10-8-26(3)9-11-27/h4-7,12-13H,8-11H2,1-3H3,(H,22,29)(H2,23,24,25,28)
InChIKeyKPIMNRSCWULJDU-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.77
Rot. Bonds5

About 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide

3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide (PubChem CID 11846198) has the molecular formula C21H26N6O2S and a molecular weight of 426.55 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide
PubChem CID11846198
Molecular FormulaC21H26N6O2S
Molecular Weight426.55 g/mol
Exact Mass426.18
IUPAC Name3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide
SMILESCC(C)NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1
InChIInChI=1S/C21H26N6O2S/c1-13(2)22-21(29)17-12-16-18(30-17)19(25-24-16)23-20(28)14-4-6-15(7-5-14)27-10-8-26(3)9-11-27/h4-7,12-13H,8-11H2,1-3H3,(H,22,29)(H2,23,24,25,28)
InChIKeyKPIMNRSCWULJDU-UHFFFAOYSA-N
XLogP2.77
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide (CID 11846198) is 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide.
What is the SMILES notation for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The canonical SMILES for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide is CC(C)NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1.
What is the InChIKey of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide?
The InChIKey is KPIMNRSCWULJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2S/c1-13(2)22-21(29)17-12-16-18(30-17)19(25-24-16)23-20(28)14-4-6-15(7-5-14)27-10-8-26(3)9-11-27/h4-7,12-13H,8-11H2,1-3H3,(H,22,29)(H2,23,24,25,28).
What are the key properties of 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide?
3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 2.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]-N-propan-2-yl-1H-thieno[3,2-c]pyrazole-5-carboxamide is sourced from PubChem (CID 11846198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).