N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C21H23FN4O2 — CID 3243280

IUPACN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C21H23FN4O2/c1-13-19(14(2)26(24-13)12-15-8-10-16(22)11-9-15)23-21(27)20-17-6-4-3-5-7-18(17)28-25-20/h8-11H,3-7,12H2,1-2H3,(H,23,27)
InChIKeyQBNXEVDTCNOWQB-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.20
Rot. Bonds4

About N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 3243280) has the molecular formula C21H23FN4O2 and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID3243280
Molecular FormulaC21H23FN4O2
Molecular Weight382.44 g/mol
Exact Mass382.18
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2
InChIInChI=1S/C21H23FN4O2/c1-13-19(14(2)26(24-13)12-15-8-10-16(22)11-9-15)23-21(27)20-17-6-4-3-5-7-18(17)28-25-20/h8-11H,3-7,12H2,1-2H3,(H,23,27)
InChIKeyQBNXEVDTCNOWQB-UHFFFAOYSA-N
XLogP4.20
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3244774
5-cyclopropyl-N-[1-(2-methylbenzyl)-1H-pyrazol-4-yl]isoxazole-3-carboxamide
CID 16188847
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-2-phenylacetamide
CID 57422266
5-Phenyl-isoxazole-3-carboxylic acid (1-isopropyl-1H-pyrazol-4-yl)-amide
CID 1093761
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-(4-fluorophenyl)isoxazole-3-carboxamide
CID 3237644
N-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxamide
CID 3237784
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3239448
N-[1-(4-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3240004
5-tert-butyl-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 3241472
N-[1-(3,4-dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3241605
N-[1-(2-chlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-5-methylisoxazole-3-carboxamide
CID 3241656
N-[1-(4-methylbenzyl)-1H-pyrazol-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]isoxazole-3-carboxamide
CID 3242754

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 3243280) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1noc2c1CCCCC2.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is QBNXEVDTCNOWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2/c1-13-19(14(2)26(24-13)12-15-8-10-16(22)11-9-15)23-21(27)20-17-6-4-3-5-7-18(17)28-25-20/h8-11H,3-7,12H2,1-2H3,(H,23,27).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 3243280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).