1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea

C19H23N7O — CID 155950033

IUPAC1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
SMILESCC(C)c1cc(NC(=O)Nc2ccc(Cc3nnc4n3CCC4)cc2)n[nH]1
InChIInChI=1S/C19H23N7O/c1-12(2)15-11-16(23-22-15)21-19(27)20-14-7-5-13(6-8-14)10-18-25-24-17-4-3-9-26(17)18/h5-8,11-12H,3-4,9-10H2,1-2H3,(H3,20,21,22,23,27)
InChIKeyHTVGNRKRIALLPS-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.31
Rot. Bonds5

About 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea

1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea (PubChem CID 155950033) has the molecular formula C19H23N7O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
PubChem CID155950033
Molecular FormulaC19H23N7O
Molecular Weight365.44 g/mol
Exact Mass365.20
IUPAC Name1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea
SMILESCC(C)c1cc(NC(=O)Nc2ccc(Cc3nnc4n3CCC4)cc2)n[nH]1
InChIInChI=1S/C19H23N7O/c1-12(2)15-11-16(23-22-15)21-19(27)20-14-7-5-13(6-8-14)10-18-25-24-17-4-3-9-26(17)18/h5-8,11-12H,3-4,9-10H2,1-2H3,(H3,20,21,22,23,27)
InChIKeyHTVGNRKRIALLPS-UHFFFAOYSA-N
XLogP3.31
TPSA100.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea?
The IUPAC name of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea (CID 155950033) is 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea.
What is the SMILES notation for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea?
The canonical SMILES for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea is CC(C)c1cc(NC(=O)Nc2ccc(Cc3nnc4n3CCC4)cc2)n[nH]1.
What is the InChIKey of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea?
The InChIKey is HTVGNRKRIALLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7O/c1-12(2)15-11-16(23-22-15)21-19(27)20-14-7-5-13(6-8-14)10-18-25-24-17-4-3-9-26(17)18/h5-8,11-12H,3-4,9-10H2,1-2H3,(H3,20,21,22,23,27).
What are the key properties of 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea?
1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea has a molecular weight of 365.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)phenyl]-3-(5-propan-2-yl-1H-pyrazol-3-yl)urea is sourced from PubChem (CID 155950033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).