N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide

C28H25ClFN3O3 — CID 51068388

IUPACN-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide
SMILESCOc1ccc(Oc2c(CN(C(=O)c3cccc(F)c3)C3CC3)c(C)nn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C28H25ClFN3O3/c1-18-26(17-32(22-9-10-22)27(34)19-5-3-7-21(30)15-19)28(36-25-13-11-24(35-2)12-14-25)33(31-18)23-8-4-6-20(29)16-23/h3-8,11-16,22H,9-10,17H2,1-2H3
InChIKeyDVNICYOOJXTXBX-UHFFFAOYSA-N
MW505.98 g/mol
LogP6.58
Rot. Bonds8

About N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide

N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide (PubChem CID 51068388) has the molecular formula C28H25ClFN3O3 and a molecular weight of 505.98 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide
PubChem CID51068388
Molecular FormulaC28H25ClFN3O3
Molecular Weight505.98 g/mol
Exact Mass505.16
IUPAC NameN-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide
SMILESCOc1ccc(Oc2c(CN(C(=O)c3cccc(F)c3)C3CC3)c(C)nn2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C28H25ClFN3O3/c1-18-26(17-32(22-9-10-22)27(34)19-5-3-7-21(30)15-19)28(36-25-13-11-24(35-2)12-14-25)33(31-18)23-8-4-6-20(29)16-23/h3-8,11-16,22H,9-10,17H2,1-2H3
InChIKeyDVNICYOOJXTXBX-UHFFFAOYSA-N
XLogP6.58
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-cyclopropyl-4-methoxybenzamide
CID 51068442
N-cyclopropyl-2-fluoro-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51068678
N-cyclopropyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51069070
N-butan-2-yl-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51068380
N-[(2S)-butan-2-yl]-N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]propanamide
CID 93135372
1-butan-2-yl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-ylurea
CID 51068525
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-1-cyclopropyl-3-propylurea
CID 51069594
1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-propan-2-yl-1-propylurea
CID 51068528
N-benzyl-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51069056
N-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-N-(cyclopropylmethyl)-2-methoxyacetamide
CID 51068466
N-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(cyclopropylmethyl)benzamide
CID 51069552
1-benzyl-1-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-3-(2-methoxyphenyl)urea
CID 51068523

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide?
The IUPAC name of N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide (CID 51068388) is N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide is COc1ccc(Oc2c(CN(C(=O)c3cccc(F)c3)C3CC3)c(C)nn2-c2cccc(Cl)c2)cc1.
What is the InChIKey of N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide?
The InChIKey is DVNICYOOJXTXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O3/c1-18-26(17-32(22-9-10-22)27(34)19-5-3-7-21(30)15-19)28(36-25-13-11-24(35-2)12-14-25)33(31-18)23-8-4-6-20(29)16-23/h3-8,11-16,22H,9-10,17H2,1-2H3.
What are the key properties of N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide?
N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide has a molecular weight of 505.98 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-5-(4-methoxyphenoxy)-3-methylpyrazol-4-yl]methyl]-N-cyclopropyl-3-fluorobenzamide is sourced from PubChem (CID 51068388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).