4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol

C25H23FN4O2 — CID 135540524

IUPAC4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol
SMILESOc1cc(O)c(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(F)c1
InChIInChI=1S/C25H23FN4O2/c26-21-11-20(31)12-23(32)25(21)17-5-3-16(4-6-17)22-13-24(30-29-22)28-19-7-1-15(2-8-19)14-27-18-9-10-18/h1-8,11-13,18,27,31-32H,9-10,14H2,(H2,28,29,30)
InChIKeyWBJIGNNXRKDFJW-UHFFFAOYSA-N
MW430.48 g/mol
LogP5.29
Rot. Bonds7

About 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol

4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol (PubChem CID 135540524) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol.

Molecular Properties

Compound Name4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol
PubChem CID135540524
Molecular FormulaC25H23FN4O2
Molecular Weight430.48 g/mol
Exact Mass430.18
IUPAC Name4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol
SMILESOc1cc(O)c(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(F)c1
InChIInChI=1S/C25H23FN4O2/c26-21-11-20(31)12-23(32)25(21)17-5-3-16(4-6-17)22-13-24(30-29-22)28-19-7-1-15(2-8-19)14-27-18-9-10-18/h1-8,11-13,18,27,31-32H,9-10,14H2,(H2,28,29,30)
InChIKeyWBJIGNNXRKDFJW-UHFFFAOYSA-N
XLogP5.29
TPSA93.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.48
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

4'-[5-[[3-[(Cyclopropylamino)methyl]phenyl]amino]-1h-Pyrazol-3-Yl]-[1,1'-Biphenyl]-2,4-Diol
CID 135451019
4-[4-[3-[4-[(propan-2-ylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 135431661
4''-(5-{6-[(cyclopropylmethyl-amino)-methyl]-pyridin-3-ylamino}-1H-pyrazol-3-yl)-biphenyl-2,4-diol
CID 135440394
4-[4-[3-[4-(pyrrolidin-1-ylmethyl)anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 136034784
4-[4-[3-[[6-[(butan-2-ylamino)methyl]-3-pyridinyl]amino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 136034785
4-[4-[3-[4-[(dimethylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]benzene-1,3-diol
CID 136104498
4''-(5-phenylamino-2H-pyrazol-3-yl)-biphenyl-2,4-diol
CID 135461992
4-[4-[5-[3-[(Cyclopropylamino)methyl]anilino]-1,2-dihydropyrazol-3-ylidene]-1-cyclohexa-2,5-dienylidene]-3-hydroxy-1-cyclohexa-2,5-dienone
CID 135440386
2-[2-cyclopropyl-1-[(5-ethyl-1H-pyrazol-3-yl)amino]ethyl]-4-fluorophenol
CID 154976044
4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]benzonitrile
CID 59989190
tert-butyl N-cyclopropyl-N-[[4-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]carbamate
CID 59989220
N-cyclopropyl-N-[[3-[[5-[4-(2,4-dimethoxyphenyl)phenyl]-1H-pyrazol-3-yl]amino]phenyl]methyl]-methylboronamidic acid
CID 59989224

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol?
The IUPAC name of 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol (CID 135540524) is 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol.
What is the SMILES notation for 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol?
The canonical SMILES for 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol is Oc1cc(O)c(-c2ccc(-c3cc(Nc4ccc(CNC5CC5)cc4)n[nH]3)cc2)c(F)c1.
What is the InChIKey of 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol?
The InChIKey is WBJIGNNXRKDFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2/c26-21-11-20(31)12-23(32)25(21)17-5-3-16(4-6-17)22-13-24(30-29-22)28-19-7-1-15(2-8-19)14-27-18-9-10-18/h1-8,11-13,18,27,31-32H,9-10,14H2,(H2,28,29,30).
What are the key properties of 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol?
4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol has a molecular weight of 430.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[4-[(cyclopropylamino)methyl]anilino]-1H-pyrazol-5-yl]phenyl]-5-fluorobenzene-1,3-diol is sourced from PubChem (CID 135540524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).