N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide

C21H17F2N3O2 — CID 42644100

IUPACN-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(F)cc2F)c2c1-c1ccccc1OC21CCC1
InChIInChI=1S/C21H17F2N3O2/c1-26-19-13-5-2-3-6-16(13)28-21(9-4-10-21)17(19)18(25-26)20(27)24-15-8-7-12(22)11-14(15)23/h2-3,5-8,11H,4,9-10H2,1H3,(H,24,27)
InChIKeyIAOJDUUUKBAYMO-UHFFFAOYSA-N
MW381.38 g/mol
LogP4.39
Rot. Bonds2

About N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide

N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide (PubChem CID 42644100) has the molecular formula C21H17F2N3O2 and a molecular weight of 381.38 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide
PubChem CID42644100
Molecular FormulaC21H17F2N3O2
Molecular Weight381.38 g/mol
Exact Mass381.13
IUPAC NameN-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide
SMILESCn1nc(C(=O)Nc2ccc(F)cc2F)c2c1-c1ccccc1OC21CCC1
InChIInChI=1S/C21H17F2N3O2/c1-26-19-13-5-2-3-6-16(13)28-21(9-4-10-21)17(19)18(25-26)20(27)24-15-8-7-12(22)11-14(15)23/h2-3,5-8,11H,4,9-10H2,1H3,(H,24,27)
InChIKeyIAOJDUUUKBAYMO-UHFFFAOYSA-N
XLogP4.39
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide?
The IUPAC name of N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide (CID 42644100) is N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide?
The canonical SMILES for N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide is Cn1nc(C(=O)Nc2ccc(F)cc2F)c2c1-c1ccccc1OC21CCC1.
What is the InChIKey of N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide?
The InChIKey is IAOJDUUUKBAYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N3O2/c1-26-19-13-5-2-3-6-16(13)28-21(9-4-10-21)17(19)18(25-26)20(27)24-15-8-7-12(22)11-14(15)23/h2-3,5-8,11H,4,9-10H2,1H3,(H,24,27).
What are the key properties of N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide?
N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide has a molecular weight of 381.38 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-1-methylspiro[chromeno[3,4-d]pyrazole-4,1'-cyclobutane]-3-carboxamide is sourced from PubChem (CID 42644100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).