5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide

C21H25N5O2S — CID 42951594

About 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide

5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide (PubChem CID 42951594) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
• PubChem CID: 42951594
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
• SMILES: Cc1cc(-c2csc(NC(=O)c3cc(C4CC4)[nH]n3)n2)c(C)n1CC1CCCO1
• InChI: InChI=1S/C21H25N5O2S/c1-12-8-16(13(2)26(12)10-15-4-3-7-28-15)19-11-29-21(22-19)23-20(27)18-9-17(24-25-18)14-5-6-14/h8-9,11,14-15H,3-7,10H2,1-2H3,(H,24,25)(H,22,23,27)
• InChIKey: JEPOTRGBBFYJFV-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide?

The IUPAC name of 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide (CID 42951594) is 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide.

What is the SMILES notation for 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide?

The canonical SMILES for 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide is Cc1cc(-c2csc(NC(=O)c3cc(C4CC4)[nH]n3)n2)c(C)n1CC1CCCO1.

What is the InChIKey of 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide?

The InChIKey is JEPOTRGBBFYJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-12-8-16(13(2)26(12)10-15-4-3-7-28-15)19-11-29-21(22-19)23-20(27)18-9-17(24-25-18)14-5-6-14/h8-9,11,14-15H,3-7,10H2,1-2H3,(H,24,25)(H,22,23,27).

What are the key properties of 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide?

5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-N-[4-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 42951594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).