5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid

C16H18FN3O2 — CID 166257992

IUPAC5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cnn(CC3CCC3)c2)ccc1F
InChIInChI=1S/C16H18FN3O2/c17-15-5-4-13(6-14(15)16(21)22)18-7-12-8-19-20(10-12)9-11-2-1-3-11/h4-6,8,10-11,18H,1-3,7,9H2,(H,21,22)
InChIKeyZJCREZCKPNMBQD-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.13
Rot. Bonds6

About 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid

5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid (PubChem CID 166257992) has the molecular formula C16H18FN3O2 and a molecular weight of 303.34 g/mol. Its IUPAC name is 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid
PubChem CID166257992
Molecular FormulaC16H18FN3O2
Molecular Weight303.34 g/mol
Exact Mass303.14
IUPAC Name5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(NCc2cnn(CC3CCC3)c2)ccc1F
InChIInChI=1S/C16H18FN3O2/c17-15-5-4-13(6-14(15)16(21)22)18-7-12-8-19-20(10-12)9-11-2-1-3-11/h4-6,8,10-11,18H,1-3,7,9H2,(H,21,22)
InChIKeyZJCREZCKPNMBQD-UHFFFAOYSA-N
XLogP3.13
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(3,4,5-trifluorophenyl)methylamino]benzoic acid
CID 63051204
5-(cyclobutylmethylcarbamoylamino)-2-fluorobenzoic acid
CID 61199881
2-fluoro-5-[[4-(pyrrolidine-1-carbonyl)phenyl]methylamino]benzoic acid
CID 166247937
2-fluoro-5-(oxan-3-ylmethylamino)benzoic acid
CID 63741089
2-fluoro-5-(furan-3-ylmethylamino)benzoic acid
CID 63204868
2-hydroxy-5-[(1-methylpyrazol-4-yl)methylamino]benzoic acid
CID 19624669
N-[[1-(cyclobutylmethyl)pyrazol-4-yl]methyl]cyclopropanamine
CID 65460455
5-[(5-tert-butyl-3-pyridinyl)methylamino]-2-fluorobenzoic acid
CID 166263777
5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
2-fluoro-5-[(4-nitrophenyl)methylamino]benzoic acid
CID 43727806
5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
CID 54883431

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid (CID 166257992) is 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid is O=C(O)c1cc(NCc2cnn(CC3CCC3)c2)ccc1F.
What is the InChIKey of 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid?
The InChIKey is ZJCREZCKPNMBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2/c17-15-5-4-13(6-14(15)16(21)22)18-7-12-8-19-20(10-12)9-11-2-1-3-11/h4-6,8,10-11,18H,1-3,7,9H2,(H,21,22).
What are the key properties of 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid?
5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid has a molecular weight of 303.34 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(cyclobutylmethyl)pyrazol-4-yl]methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 166257992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).