N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide

C23H31ClN4O2 — CID 91298754

IUPACN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)CC2CC(Oc3ccc(CN4CCCC4)c(Cl)c3)C2)nn1C
InChIInChI=1S/C23H31ClN4O2/c1-16-10-22(25-27(16)3)23(29)26(2)14-17-11-20(12-17)30-19-7-6-18(21(24)13-19)15-28-8-4-5-9-28/h6-7,10,13,17,20H,4-5,8-9,11-12,14-15H2,1-3H3
InChIKeyQMCAXSIVEHNANB-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.91
Rot. Bonds7

About N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide

N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide (PubChem CID 91298754) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide
PubChem CID91298754
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC NameN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide
SMILESCc1cc(C(=O)N(C)CC2CC(Oc3ccc(CN4CCCC4)c(Cl)c3)C2)nn1C
InChIInChI=1S/C23H31ClN4O2/c1-16-10-22(25-27(16)3)23(29)26(2)14-17-11-20(12-17)30-19-7-6-18(21(24)13-19)15-28-8-4-5-9-28/h6-7,10,13,17,20H,4-5,8-9,11-12,14-15H2,1-3H3
InChIKeyQMCAXSIVEHNANB-UHFFFAOYSA-N
XLogP3.91
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide?
The IUPAC name of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide (CID 91298754) is N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide is Cc1cc(C(=O)N(C)CC2CC(Oc3ccc(CN4CCCC4)c(Cl)c3)C2)nn1C.
What is the InChIKey of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide?
The InChIKey is QMCAXSIVEHNANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O2/c1-16-10-22(25-27(16)3)23(29)26(2)14-17-11-20(12-17)30-19-7-6-18(21(24)13-19)15-28-8-4-5-9-28/h6-7,10,13,17,20H,4-5,8-9,11-12,14-15H2,1-3H3.
What are the key properties of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide?
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide has a molecular weight of 430.98 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide is sourced from PubChem (CID 91298754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).