5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride

C18H23Cl2N7O — CID 120603291

About 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride

5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride (PubChem CID 120603291) has the molecular formula C18H23Cl2N7O and a molecular weight of 424.34 g/mol. Its IUPAC name is 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride
• PubChem CID: 120603291
• Molecular Formula: C18H23Cl2N7O
• Molecular Weight: 424.34 g/mol
• Exact Mass: 423.13
• IUPAC Name: 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride
• SMILES: Cl.Cl.O=C(NCc1ccccc1Cn1cncn1)c1cc(C2CCNC2)[nH]n1
• InChI: InChI=1S/C18H21N7O.2ClH/c26-18(17-7-16(23-24-17)14-5-6-19-8-14)21-9-13-3-1-2-4-15(13)10-25-12-20-11-22-25;;/h1-4,7,11-12,14,19H,5-6,8-10H2,(H,21,26)(H,23,24);2*1H
• InChIKey: UUYVQOGPKQNZKM-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 100.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.34
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride?

The IUPAC name of 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride (CID 120603291) is 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride.

What is the SMILES notation for 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride?

The canonical SMILES for 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccccc1Cn1cncn1)c1cc(C2CCNC2)[nH]n1.

What is the InChIKey of 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride?

The InChIKey is UUYVQOGPKQNZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O.2ClH/c26-18(17-7-16(23-24-17)14-5-6-19-8-14)21-9-13-3-1-2-4-15(13)10-25-12-20-11-22-25;;/h1-4,7,11-12,14,19H,5-6,8-10H2,(H,21,26)(H,23,24);2*1H.

What are the key properties of 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride?

5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride has a molecular weight of 424.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyrrolidin-3-yl-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-1H-pyrazole-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120603291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).