2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide

C28H25ClFN3O2 — CID 51068869

IUPAC2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C(=O)c1ccccc1Cl)C1CC1
InChIInChI=1S/C28H25ClFN3O2/c1-2-25-22(18-32(19-16-17-19)27(34)21-12-6-7-13-23(21)29)28(35-26-15-9-8-14-24(26)30)33(31-25)20-10-4-3-5-11-20/h3-15,19H,2,16-18H2,1H3
InChIKeyZXXXZCPGHJHBHA-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.82
Rot. Bonds8

About 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide

2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 51068869) has the molecular formula C28H25ClFN3O2 and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID51068869
Molecular FormulaC28H25ClFN3O2
Molecular Weight489.98 g/mol
Exact Mass489.16
IUPAC Name2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C(=O)c1ccccc1Cl)C1CC1
InChIInChI=1S/C28H25ClFN3O2/c1-2-25-22(18-32(19-16-17-19)27(34)21-12-6-7-13-23(21)29)28(35-26-15-9-8-14-24(26)30)33(31-25)20-10-4-3-5-11-20/h3-15,19H,2,16-18H2,1H3
InChIKeyZXXXZCPGHJHBHA-UHFFFAOYSA-N
XLogP6.82
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.98
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]butan-2-ol
CID 42843080
N-cyclopropyl-2-fluoro-N-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069012
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93135881
N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-4-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93135862
3-ethyl-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 93136156
2-chloro-N-[[3-ethyl-5-(2-methoxyphenoxy)-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 51069494
(2R)-1-[cyclopropyl-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 93217781
N-cyclopropyl-3-[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]propanamide
CID 42850402
(2R)-1-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]butan-2-ol
CID 93217784
N-[[5-(2,4-difluorophenoxy)-3-ethyl-1-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 46140392
1-cyclopropyl-1-[[5-(2-fluorophenoxy)-1-phenyl-3-propan-2-ylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 71958647
N-[[3-ethyl-5-(4-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]-2-fluoro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93135905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide (CID 51068869) is 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide is CCc1nn(-c2ccccc2)c(Oc2ccccc2F)c1CN(C(=O)c1ccccc1Cl)C1CC1.
What is the InChIKey of 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is ZXXXZCPGHJHBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O2/c1-2-25-22(18-32(19-16-17-19)27(34)21-12-6-7-13-23(21)29)28(35-26-15-9-8-14-24(26)30)33(31-25)20-10-4-3-5-11-20/h3-15,19H,2,16-18H2,1H3.
What are the key properties of 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide?
2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 489.98 g/mol, XLogP of 6.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-cyclopropyl-N-[[3-ethyl-5-(2-fluorophenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51068869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).