(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine

C14H26N4 — CID 99927891

IUPAC(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine
SMILESCc1n[nH]c(C)c1CN1CCC[C@H](N(C)C)CC1
InChIInChI=1S/C14H26N4/c1-11-14(12(2)16-15-11)10-18-8-5-6-13(7-9-18)17(3)4/h13H,5-10H2,1-4H3,(H,15,16)/t13-/m0/s1
InChIKeyCPVYGNODEQXLCN-ZDUSSCGKSA-N
MW250.39 g/mol
LogP1.94
Rot. Bonds3

About (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine

(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine (PubChem CID 99927891) has the molecular formula C14H26N4 and a molecular weight of 250.39 g/mol. Its IUPAC name is (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine.

Molecular Properties

Compound Name(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine
PubChem CID99927891
Molecular FormulaC14H26N4
Molecular Weight250.39 g/mol
Exact Mass250.22
IUPAC Name(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine
SMILESCc1n[nH]c(C)c1CN1CCC[C@H](N(C)C)CC1
InChIInChI=1S/C14H26N4/c1-11-14(12(2)16-15-11)10-18-8-5-6-13(7-9-18)17(3)4/h13H,5-10H2,1-4H3,(H,15,16)/t13-/m0/s1
InChIKeyCPVYGNODEQXLCN-ZDUSSCGKSA-N
XLogP1.94
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine?
The IUPAC name of (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine (CID 99927891) is (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine.
What is the SMILES notation for (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine?
The canonical SMILES for (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine is Cc1n[nH]c(C)c1CN1CCC[C@H](N(C)C)CC1.
What is the InChIKey of (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine?
The InChIKey is CPVYGNODEQXLCN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H26N4/c1-11-14(12(2)16-15-11)10-18-8-5-6-13(7-9-18)17(3)4/h13H,5-10H2,1-4H3,(H,15,16)/t13-/m0/s1.
What are the key properties of (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine?
(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine has a molecular weight of 250.39 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-dimethylazepan-4-amine is sourced from PubChem (CID 99927891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).