trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide

C14H15BrN4OS — CID 90359886

IUPACtrans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide
SMILESCS[C@@H]1C[C@H]1C(=O)N(C)c1cn(-c2cccnc2)nc1Br
InChIInChI=1S/C14H15BrN4OS/c1-18(14(20)10-6-12(10)21-2)11-8-19(17-13(11)15)9-4-3-5-16-7-9/h3-5,7-8,10,12H,6H2,1-2H3/t10-,12-/m1/s1
InChIKeyFZXFZMLIPZUKHQ-ZYHUDNBSSA-N
MW367.27 g/mol
LogP2.74
Rot. Bonds4

About trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide

trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide (PubChem CID 90359886) has the molecular formula C14H15BrN4OS and a molecular weight of 367.27 g/mol. Its IUPAC name is trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide
PubChem CID90359886
Molecular FormulaC14H15BrN4OS
Molecular Weight367.27 g/mol
Exact Mass366.01
IUPAC Nametrans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide
SMILESCS[C@@H]1C[C@H]1C(=O)N(C)c1cn(-c2cccnc2)nc1Br
InChIInChI=1S/C14H15BrN4OS/c1-18(14(20)10-6-12(10)21-2)11-8-19(17-13(11)15)9-4-3-5-16-7-9/h3-5,7-8,10,12H,6H2,1-2H3/t10-,12-/m1/s1
InChIKeyFZXFZMLIPZUKHQ-ZYHUDNBSSA-N
XLogP2.74
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-2-methylsulfanylcyclopropane-1-carboxamide
CID 69260848
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(1S,4R)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-4-(methylsulfonylmethyl)cyclopent-2-ene-1-carboxamide
CID 158240608
N-ethyl-N-[1-(5-fluoro-3-pyridinyl)-3-methylpyrazol-4-yl]-2-methylsulfanylcyclopropane-1-carboxamide
CID 129150664
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-3-methylsulfanylbutanamide
CID 69261053
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2,2-trimethyl-3-methylsulfanylpropanamide
CID 86705839
2-[3-bromo-1-(5-fluoro-3-pyridinyl)pyrazol-4-yl]-1-[(1S,2R)-2-methylsulfanylcyclopropyl]propan-1-one
CID 90359851
N-cyclopropyl-N-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 69260896
2-amino-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N,2-dimethyl-3-methylsulfanylpropanamide
CID 123808495
3-bromo-N-methyl-1-pyridin-3-ylpyrazol-4-amine;hydrochloride
CID 142766793
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-methyl-N-(2-methyl-3-methylsulfanylpropanoyl)-3-methylsulfanylpropanamide
CID 90359861
1-methyl-1-(3-methyl-1-pyridin-3-ylpyrazol-4-yl)-3-prop-2-enylurea
CID 90359830

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide (CID 90359886) is trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide is CS[C@@H]1C[C@H]1C(=O)N(C)c1cn(-c2cccnc2)nc1Br.
What is the InChIKey of trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide?
The InChIKey is FZXFZMLIPZUKHQ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H15BrN4OS/c1-18(14(20)10-6-12(10)21-2)11-8-19(17-13(11)15)9-4-3-5-16-7-9/h3-5,7-8,10,12H,6H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide?
trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide has a molecular weight of 367.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-N-(3-bromo-1-pyridin-3-ylpyrazol-4-yl)-N-methyl-2-methylsulfanylcyclopropane-1-carboxamide is sourced from PubChem (CID 90359886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).