trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

C15H13F2N3O3 — CID 95234868

IUPACtrans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIInChI=1S/C15H13F2N3O3/c1-20-7-8(6-18-20)10-5-11(10)14(21)19-9-2-3-12-13(4-9)23-15(16,17)22-12/h2-4,6-7,10-11H,5H2,1H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyBZQVDPGMXJENHU-WDEREUQCSA-N
MW321.28 g/mol
LogP2.48
Rot. Bonds3

About trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (PubChem CID 95234868) has the molecular formula C15H13F2N3O3 and a molecular weight of 321.28 g/mol. Its IUPAC name is trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
PubChem CID95234868
Molecular FormulaC15H13F2N3O3
Molecular Weight321.28 g/mol
Exact Mass321.09
IUPAC Nametrans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
SMILESCn1cc([C@@H]2C[C@H]2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1
InChIInChI=1S/C15H13F2N3O3/c1-20-7-8(6-18-20)10-5-11(10)14(21)19-9-2-3-12-13(4-9)23-15(16,17)22-12/h2-4,6-7,10-11H,5H2,1H3,(H,19,21)/t10-,11+/m0/s1
InChIKeyBZQVDPGMXJENHU-WDEREUQCSA-N
XLogP2.48
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide (CID 95234868) is trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is Cn1cc([C@@H]2C[C@H]2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)cn1.
What is the InChIKey of trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
The InChIKey is BZQVDPGMXJENHU-WDEREUQCSA-N. The full InChI is InChI=1S/C15H13F2N3O3/c1-20-7-8(6-18-20)10-5-11(10)14(21)19-9-2-3-12-13(4-9)23-15(16,17)22-12/h2-4,6-7,10-11H,5H2,1H3,(H,19,21)/t10-,11+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide has a molecular weight of 321.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 95234868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).