4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide

C14H14BrN5OS — CID 17024342

IUPAC4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
SMILESCCn1cc(Cn2cc(NC(=O)c3cc(Br)cs3)cn2)cn1
InChIInChI=1S/C14H14BrN5OS/c1-2-19-6-10(4-16-19)7-20-8-12(5-17-20)18-14(21)13-3-11(15)9-22-13/h3-6,8-9H,2,7H2,1H3,(H,18,21)
InChIKeyFQTPURYVOVTFAX-UHFFFAOYSA-N
MW380.27 g/mol
LogP3.22
Rot. Bonds5

About 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide

4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 17024342) has the molecular formula C14H14BrN5OS and a molecular weight of 380.27 g/mol. Its IUPAC name is 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
PubChem CID17024342
Molecular FormulaC14H14BrN5OS
Molecular Weight380.27 g/mol
Exact Mass379.01
IUPAC Name4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
SMILESCCn1cc(Cn2cc(NC(=O)c3cc(Br)cs3)cn2)cn1
InChIInChI=1S/C14H14BrN5OS/c1-2-19-6-10(4-16-19)7-20-8-12(5-17-20)18-14(21)13-3-11(15)9-22-13/h3-6,8-9H,2,7H2,1H3,(H,18,21)
InChIKeyFQTPURYVOVTFAX-UHFFFAOYSA-N
XLogP3.22
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (CID 17024342) is 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is CCn1cc(Cn2cc(NC(=O)c3cc(Br)cs3)cn2)cn1.
What is the InChIKey of 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide?
The InChIKey is FQTPURYVOVTFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5OS/c1-2-19-6-10(4-16-19)7-20-8-12(5-17-20)18-14(21)13-3-11(15)9-22-13/h3-6,8-9H,2,7H2,1H3,(H,18,21).
What are the key properties of 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide?
4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 380.27 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-[(1-ethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 17024342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).