2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C25H22FN3O3 — CID 58071844

IUPAC2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C25H22FN3O3/c1-15-22(13-24(30)31)16(2)29(28-15)14-20-9-10-21(12-23(20)26)27-25(32)19-8-7-17-5-3-4-6-18(17)11-19/h3-12H,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyGTPPEAKYHPGJCZ-UHFFFAOYSA-N
MW431.47 g/mol
LogP4.72
Rot. Bonds6

About 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 58071844) has the molecular formula C25H22FN3O3 and a molecular weight of 431.47 g/mol. Its IUPAC name is 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID58071844
Molecular FormulaC25H22FN3O3
Molecular Weight431.47 g/mol
Exact Mass431.16
IUPAC Name2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C25H22FN3O3/c1-15-22(13-24(30)31)16(2)29(28-15)14-20-9-10-21(12-23(20)26)27-25(32)19-8-7-17-5-3-4-6-18(17)11-19/h3-12H,13-14H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyGTPPEAKYHPGJCZ-UHFFFAOYSA-N
XLogP4.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-Cyclopropyl-5-ethyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071818
2-[1-[[4-[(4-Tert-butylbenzoyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 58071655
2-[3,5-Dimethyl-1-[[2-methyl-4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071679
2-[3,5-Diethyl-1-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071689
2-[1-[[4-(Adamantane-2-carbonylamino)phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071713
2-[3,5-Diethyl-1-[[4-(5,6,7,8-tetrahydronaphthalene-1-carbonylamino)phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071719
2-[3-Ethyl-5-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071733
{3,5-Diethyl-1-[4-(4-trifluoromethyl-benzoylamino)-benzyl]-1H-pyrazol-4-yl}-acetic acid
CID 58071748
2-[1-[[4-[(4-Bromo-2-methylbenzoyl)amino]phenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 58071760
2-[5-Propan-2-yl-3-propyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071772
2-[5-Ethyl-3-methyl-1-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrazol-4-yl]acetic acid
CID 58071777
2-[1-[[4-(Naphthalene-2-carbonylamino)phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
CID 58071784

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 58071844) is 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is GTPPEAKYHPGJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O3/c1-15-22(13-24(30)31)16(2)29(28-15)14-20-9-10-21(12-23(20)26)27-25(32)19-8-7-17-5-3-4-6-18(17)11-19/h3-12H,13-14H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 431.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-fluoro-4-(naphthalene-2-carbonylamino)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).