4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide

C15H17BrF3N5O — CID 4770778

IUPAC4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C15H17BrF3N5O/c1-23-13(10(16)8-21-23)14(25)20-5-2-6-24-11(9-3-4-9)7-12(22-24)15(17,18)19/h7-9H,2-6H2,1H3,(H,20,25)
InChIKeyBVVUYXXDPGGRFT-UHFFFAOYSA-N
MW420.23 g/mol
LogP3.10
Rot. Bonds6

About 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide

4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide (PubChem CID 4770778) has the molecular formula C15H17BrF3N5O and a molecular weight of 420.23 g/mol. Its IUPAC name is 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide
PubChem CID4770778
Molecular FormulaC15H17BrF3N5O
Molecular Weight420.23 g/mol
Exact Mass419.06
IUPAC Name4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide
SMILESCn1ncc(Br)c1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C15H17BrF3N5O/c1-23-13(10(16)8-21-23)14(25)20-5-2-6-24-11(9-3-4-9)7-12(22-24)15(17,18)19/h7-9H,2-6H2,1H3,(H,20,25)
InChIKeyBVVUYXXDPGGRFT-UHFFFAOYSA-N
XLogP3.10
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide (CID 4770778) is 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide is Cn1ncc(Br)c1C(=O)NCCCn1nc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide?
The InChIKey is BVVUYXXDPGGRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF3N5O/c1-23-13(10(16)8-21-23)14(25)20-5-2-6-24-11(9-3-4-9)7-12(22-24)15(17,18)19/h7-9H,2-6H2,1H3,(H,20,25).
What are the key properties of 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide?
4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide has a molecular weight of 420.23 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 4770778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).