1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C28H26FN3O3 — CID 175540558

IUPAC1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCC1(C(=O)Nc2c(F)cnn2-c2ccccc2-c2ccc(C3(C(=O)O)CC3)cc2)C=CC=CC1
InChIInChI=1S/C28H26FN3O3/c1-2-27(14-6-3-7-15-27)25(33)31-24-22(29)18-30-32(24)23-9-5-4-8-21(23)19-10-12-20(13-11-19)28(16-17-28)26(34)35/h3-14,18H,2,15-17H2,1H3,(H,31,33)(H,34,35)
InChIKeyBWMABXWPOLZYGV-UHFFFAOYSA-N
MW471.53 g/mol
LogP5.65
Rot. Bonds7

About 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 175540558) has the molecular formula C28H26FN3O3 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID175540558
Molecular FormulaC28H26FN3O3
Molecular Weight471.53 g/mol
Exact Mass471.20
IUPAC Name1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCCC1(C(=O)Nc2c(F)cnn2-c2ccccc2-c2ccc(C3(C(=O)O)CC3)cc2)C=CC=CC1
InChIInChI=1S/C28H26FN3O3/c1-2-27(14-6-3-7-15-27)25(33)31-24-22(29)18-30-32(24)23-9-5-4-8-21(23)19-10-12-20(13-11-19)28(16-17-28)26(34)35/h3-14,18H,2,15-17H2,1H3,(H,31,33)(H,34,35)
InChIKeyBWMABXWPOLZYGV-UHFFFAOYSA-N
XLogP5.65
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 175540558) is 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is CCC1(C(=O)Nc2c(F)cnn2-c2ccccc2-c2ccc(C3(C(=O)O)CC3)cc2)C=CC=CC1.
What is the InChIKey of 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is BWMABXWPOLZYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O3/c1-2-27(14-6-3-7-15-27)25(33)31-24-22(29)18-30-32(24)23-9-5-4-8-21(23)19-10-12-20(13-11-19)28(16-17-28)26(34)35/h3-14,18H,2,15-17H2,1H3,(H,31,33)(H,34,35).
What are the key properties of 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 471.53 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[5-[(1-ethylcyclohexa-2,4-diene-1-carbonyl)amino]-4-fluoropyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 175540558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).