4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

C17H20BrN3O — CID 56567426

IUPAC4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCc2ccc3c(c2)CCC3)c1Br
InChIInChI=1S/C17H20BrN3O/c1-10(2)15-14(18)16(21-20-15)17(22)19-9-11-6-7-12-4-3-5-13(12)8-11/h6-8,10H,3-5,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyWHFGSLMFKXRJPZ-UHFFFAOYSA-N
MW362.27 g/mol
LogP3.71
Rot. Bonds4

About 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide

4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 56567426) has the molecular formula C17H20BrN3O and a molecular weight of 362.27 g/mol. Its IUPAC name is 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID56567426
Molecular FormulaC17H20BrN3O
Molecular Weight362.27 g/mol
Exact Mass361.08
IUPAC Name4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1[nH]nc(C(=O)NCc2ccc3c(c2)CCC3)c1Br
InChIInChI=1S/C17H20BrN3O/c1-10(2)15-14(18)16(21-20-15)17(22)19-9-11-6-7-12-4-3-5-13(12)8-11/h6-8,10H,3-5,9H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyWHFGSLMFKXRJPZ-UHFFFAOYSA-N
XLogP3.71
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 56567426) is 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1[nH]nc(C(=O)NCc2ccc3c(c2)CCC3)c1Br.
What is the InChIKey of 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is WHFGSLMFKXRJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O/c1-10(2)15-14(18)16(21-20-15)17(22)19-9-11-6-7-12-4-3-5-13(12)8-11/h6-8,10H,3-5,9H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide?
4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 362.27 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2,3-dihydro-1H-inden-5-ylmethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56567426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).