N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide

C29H28FN3O2 — CID 51069135

IUPACN-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCc1cccc(Oc2c(CN(CC3CC3)C(=O)c3ccc(F)cc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C29H28FN3O2/c1-20-7-6-10-26(17-20)35-29-27(21(2)31-33(29)25-8-4-3-5-9-25)19-32(18-22-11-12-22)28(34)23-13-15-24(30)16-14-23/h3-10,13-17,22H,11-12,18-19H2,1-2H3
InChIKeyCXWPNSXAILWSTG-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.47
Rot. Bonds8

About N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide

N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide (PubChem CID 51069135) has the molecular formula C29H28FN3O2 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
PubChem CID51069135
Molecular FormulaC29H28FN3O2
Molecular Weight469.56 g/mol
Exact Mass469.22
IUPAC NameN-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide
SMILESCc1cccc(Oc2c(CN(CC3CC3)C(=O)c3ccc(F)cc3)c(C)nn2-c2ccccc2)c1
InChIInChI=1S/C29H28FN3O2/c1-20-7-6-10-26(17-20)35-29-27(21(2)31-33(29)25-8-4-3-5-9-25)19-32(18-22-11-12-22)28(34)23-13-15-24(30)16-14-23/h3-10,13-17,22H,11-12,18-19H2,1-2H3
InChIKeyCXWPNSXAILWSTG-UHFFFAOYSA-N
XLogP6.47
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide?
The IUPAC name of N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide (CID 51069135) is N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide.
What is the SMILES notation for N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide?
The canonical SMILES for N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide is Cc1cccc(Oc2c(CN(CC3CC3)C(=O)c3ccc(F)cc3)c(C)nn2-c2ccccc2)c1.
What is the InChIKey of N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide?
The InChIKey is CXWPNSXAILWSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O2/c1-20-7-6-10-26(17-20)35-29-27(21(2)31-33(29)25-8-4-3-5-9-25)19-32(18-22-11-12-22)28(34)23-13-15-24(30)16-14-23/h3-10,13-17,22H,11-12,18-19H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide?
N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide has a molecular weight of 469.56 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-4-fluoro-N-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]benzamide is sourced from PubChem (CID 51069135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).