4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide

C11H14ClN3O2 — CID 91786410

IUPAC4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)n1
InChIInChI=1S/C11H14ClN3O2/c1-15-5-7(12)10(14-15)11(16)13-8-4-9-6(8)2-3-17-9/h5-6,8-9H,2-4H2,1H3,(H,13,16)/t6-,8+,9+/m1/s1
InChIKeyRGITYYWAGYKXNV-YEPSODPASA-N
MW255.70 g/mol
LogP0.98
Rot. Bonds2

About 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide

4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide (PubChem CID 91786410) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
PubChem CID91786410
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Name4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide
SMILESCn1cc(Cl)c(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)n1
InChIInChI=1S/C11H14ClN3O2/c1-15-5-7(12)10(14-15)11(16)13-8-4-9-6(8)2-3-17-9/h5-6,8-9H,2-4H2,1H3,(H,13,16)/t6-,8+,9+/m1/s1
InChIKeyRGITYYWAGYKXNV-YEPSODPASA-N
XLogP0.98
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-Chloro-1-ethyl-N-(1-tetrahydro-2-furanylethyl)-1H-pyrazole-3-carboxamide
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4-chloro-1-methyl-N-(3-propan-2-yloxypropyl)pyrazole-5-carboxamide
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4-chloro-1-ethyl-N-(3-propan-2-yloxypropyl)pyrazole-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide (CID 91786410) is 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide is Cn1cc(Cl)c(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)n1.
What is the InChIKey of 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
The InChIKey is RGITYYWAGYKXNV-YEPSODPASA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-15-5-7(12)10(14-15)11(16)13-8-4-9-6(8)2-3-17-9/h5-6,8-9H,2-4H2,1H3,(H,13,16)/t6-,8+,9+/m1/s1.
What are the key properties of 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide?
4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide has a molecular weight of 255.70 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methyl-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 91786410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).