(5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate

C24H31ClN4O3 — CID 68618197

IUPAC(5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
SMILESCN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)Oc1cc(C2CC2)[nH]n1
InChIInChI=1S/C24H31ClN4O3/c1-28(24(30)32-23-13-22(26-27-23)17-4-5-17)14-16-10-20(11-16)31-19-7-6-18(21(25)12-19)15-29-8-2-3-9-29/h6-7,12-13,16-17,20H,2-5,8-11,14-15H2,1H3,(H,26,27)
InChIKeyFQRJVFDDRPICSD-UHFFFAOYSA-N
MW458.99 g/mol
LogP4.82
Rot. Bonds8

About (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate

(5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate (PubChem CID 68618197) has the molecular formula C24H31ClN4O3 and a molecular weight of 458.99 g/mol. Its IUPAC name is (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Name(5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
PubChem CID68618197
Molecular FormulaC24H31ClN4O3
Molecular Weight458.99 g/mol
Exact Mass458.21
IUPAC Name(5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
SMILESCN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)Oc1cc(C2CC2)[nH]n1
InChIInChI=1S/C24H31ClN4O3/c1-28(24(30)32-23-13-22(26-27-23)17-4-5-17)14-16-10-20(11-16)31-19-7-6-18(21(25)12-19)15-29-8-2-3-9-29/h6-7,12-13,16-17,20H,2-5,8-11,14-15H2,1H3,(H,26,27)
InChIKeyFQRJVFDDRPICSD-UHFFFAOYSA-N
XLogP4.82
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5-ethyl-1,2-oxazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68619677
(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68619474
[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane
CID 68619466
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
CID 15985298
1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 15985870
3-(2-chlorophenyl)-1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 15985075
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 91298754
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,4,5-trimethyl-1,2-oxazole-3-carboxamide
CID 90993702
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 68620052
methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate
CID 68618191
2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 68619360
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide
CID 68633153

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate?
The IUPAC name of (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate (CID 68618197) is (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate.
What is the SMILES notation for (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate?
The canonical SMILES for (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate is CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)C(=O)Oc1cc(C2CC2)[nH]n1.
What is the InChIKey of (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate?
The InChIKey is FQRJVFDDRPICSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O3/c1-28(24(30)32-23-13-22(26-27-23)17-4-5-17)14-16-10-20(11-16)31-19-7-6-18(21(25)12-19)15-29-8-2-3-9-29/h6-7,12-13,16-17,20H,2-5,8-11,14-15H2,1H3,(H,26,27).
What are the key properties of (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate?
(5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate has a molecular weight of 458.99 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 68618197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).