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

C28H25ClFN3O2 — CID 51069185

IUPAC2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
SMILESCn1nc(-c2ccccc2)c(CN(CC2CC2)C(=O)c2ccccc2Cl)c1Oc1ccccc1F
InChIInChI=1S/C28H25ClFN3O2/c1-32-28(35-25-14-8-7-13-24(25)30)22(26(31-32)20-9-3-2-4-10-20)18-33(17-19-15-16-19)27(34)21-11-5-6-12-23(21)29/h2-14,19H,15-18H2,1H3
InChIKeyUEFDYTZTNWAVOY-UHFFFAOYSA-N
MW489.98 g/mol
LogP6.72
Rot. Bonds8

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

2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 51069185) has the molecular formula C28H25ClFN3O2 and a molecular weight of 489.98 g/mol. Its IUPAC name is 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID51069185
Molecular FormulaC28H25ClFN3O2
Molecular Weight489.98 g/mol
Exact Mass489.16
IUPAC Name2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
SMILESCn1nc(-c2ccccc2)c(CN(CC2CC2)C(=O)c2ccccc2Cl)c1Oc1ccccc1F
InChIInChI=1S/C28H25ClFN3O2/c1-32-28(35-25-14-8-7-13-24(25)30)22(26(31-32)20-9-3-2-4-10-20)18-33(17-19-15-16-19)27(34)21-11-5-6-12-23(21)29/h2-14,19H,15-18H2,1H3
InChIKeyUEFDYTZTNWAVOY-UHFFFAOYSA-N
XLogP6.72
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 ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide
CID 46139741
1-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-(cyclopropylmethyl)-3-propan-2-ylurea
CID 51069834
2-chloro-N-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 51069611
2-fluoro-N-[[5-(4-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93136074
2-chloro-N-[[5-(4-methoxyphenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98404553
1-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136212
[(2R)-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-2-hydroxypropyl] butanoate
CID 93219515
N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 51069148
(2R)-1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93219503
1-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 46026397
N-[[5-(2-chlorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]-N-(oxolan-2-ylmethyl)thiophene-2-carboxamide
CID 51069626
1-butoxy-3-[cyclopropylmethyl-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 46028394

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide (CID 51069185) is 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide is Cn1nc(-c2ccccc2)c(CN(CC2CC2)C(=O)c2ccccc2Cl)c1Oc1ccccc1F.
What is the InChIKey of 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is UEFDYTZTNWAVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClFN3O2/c1-32-28(35-25-14-8-7-13-24(25)30)22(26(31-32)20-9-3-2-4-10-20)18-33(17-19-15-16-19)27(34)21-11-5-6-12-23(21)29/h2-14,19H,15-18H2,1H3.
What are the key properties of 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide?
2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 489.98 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(cyclopropylmethyl)-N-[[5-(2-fluorophenoxy)-1-methyl-3-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51069185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).