benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate

C26H30FN3O4 — CID 54754013

IUPACbenzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate
SMILESCC(C)n1nc(CCNC(=O)OCc2ccccc2)c(CC2OCCO2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O4/c1-18(2)30-25(20-8-10-21(27)11-9-20)22(16-24-32-14-15-33-24)23(29-30)12-13-28-26(31)34-17-19-6-4-3-5-7-19/h3-11,18,24H,12-17H2,1-2H3,(H,28,31)
InChIKeyCVHBSNKYTWGCMQ-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.65
Rot. Bonds9

About benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate

benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate (PubChem CID 54754013) has the molecular formula C26H30FN3O4 and a molecular weight of 467.54 g/mol. Its IUPAC name is benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate
PubChem CID54754013
Molecular FormulaC26H30FN3O4
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Namebenzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate
SMILESCC(C)n1nc(CCNC(=O)OCc2ccccc2)c(CC2OCCO2)c1-c1ccc(F)cc1
InChIInChI=1S/C26H30FN3O4/c1-18(2)30-25(20-8-10-21(27)11-9-20)22(16-24-32-14-15-33-24)23(29-30)12-13-28-26(31)34-17-19-6-4-3-5-7-19/h3-11,18,24H,12-17H2,1-2H3,(H,28,31)
InChIKeyCVHBSNKYTWGCMQ-UHFFFAOYSA-N
XLogP4.65
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-1,5-dimethylpyrazol-3-yl]ethyl]carbamate
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benzyl N-[3-(methoxymethoxy)butyl]carbamate
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benzyl N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]carbamate
CID 110717257
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
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(4-fluorophenyl)methyl N-benzylcarbamate
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(4-phenylphenyl)methyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 162509952
benzyl N-[(4S)-5-(4-fluoroanilino)-4-methyl-3-methylidene-5-oxopentyl]carbamate
CID 166896895
benzyl N-[2-[5-(4-tert-butylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10270952
benzyl N-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl]carbamate
CID 110415278
benzyl N-(2-propan-2-ylpyrazol-3-yl)carbamate
CID 130581119
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate?
The IUPAC name of benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate (CID 54754013) is benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate?
The canonical SMILES for benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate is CC(C)n1nc(CCNC(=O)OCc2ccccc2)c(CC2OCCO2)c1-c1ccc(F)cc1.
What is the InChIKey of benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate?
The InChIKey is CVHBSNKYTWGCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O4/c1-18(2)30-25(20-8-10-21(27)11-9-20)22(16-24-32-14-15-33-24)23(29-30)12-13-28-26(31)34-17-19-6-4-3-5-7-19/h3-11,18,24H,12-17H2,1-2H3,(H,28,31).
What are the key properties of benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate?
benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate has a molecular weight of 467.54 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-(1,3-dioxolan-2-ylmethyl)-5-(4-fluorophenyl)-1-propan-2-ylpyrazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 54754013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).