5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid

C27H30FN3O4 — CID 143225494

IUPAC5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid
SMILESC=C(Cn1nc(C(=O)O)cc1OCc1ccccc1F)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H30FN3O4/c1-19(29-23-13-7-8-14-25(23)34-17-20-9-3-2-4-10-20)16-31-26(15-24(30-31)27(32)33)35-18-21-11-5-6-12-22(21)28/h2-6,9-12,15,23,25,29H,1,7-8,13-14,16-18H2,(H,32,33)/t23-,25-/m0/s1
InChIKeyMQQYOGDJDDXFDP-ZCYQVOJMSA-N
MW479.55 g/mol
LogP4.93
Rot. Bonds11

About 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid

5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid (PubChem CID 143225494) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid
PubChem CID143225494
Molecular FormulaC27H30FN3O4
Molecular Weight479.55 g/mol
Exact Mass479.22
IUPAC Name5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid
SMILESC=C(Cn1nc(C(=O)O)cc1OCc1ccccc1F)N[C@H]1CCCC[C@@H]1OCc1ccccc1
InChIInChI=1S/C27H30FN3O4/c1-19(29-23-13-7-8-14-25(23)34-17-20-9-3-2-4-10-20)16-31-26(15-24(30-31)27(32)33)35-18-21-11-5-6-12-22(21)28/h2-6,9-12,15,23,25,29H,1,7-8,13-14,16-18H2,(H,32,33)/t23-,25-/m0/s1
InChIKeyMQQYOGDJDDXFDP-ZCYQVOJMSA-N
XLogP4.93
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.55
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid?
The IUPAC name of 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid (CID 143225494) is 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid?
The canonical SMILES for 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid is C=C(Cn1nc(C(=O)O)cc1OCc1ccccc1F)N[C@H]1CCCC[C@@H]1OCc1ccccc1.
What is the InChIKey of 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid?
The InChIKey is MQQYOGDJDDXFDP-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-19(29-23-13-7-8-14-25(23)34-17-20-9-3-2-4-10-20)16-31-26(15-24(30-31)27(32)33)35-18-21-11-5-6-12-22(21)28/h2-6,9-12,15,23,25,29H,1,7-8,13-14,16-18H2,(H,32,33)/t23-,25-/m0/s1.
What are the key properties of 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid?
5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 4.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methoxy]-1-[2-[[(1S,2S)-2-phenylmethoxycyclohexyl]amino]prop-2-enyl]pyrazole-3-carboxylic acid is sourced from PubChem (CID 143225494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).