N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine

C12H20ClN3O — CID 114654751

IUPACN-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Cl)cnn1CC)C1CCOC1
InChIInChI=1S/C12H20ClN3O/c1-3-14-11(9-5-6-17-8-9)12-10(13)7-15-16(12)4-2/h7,9,11,14H,3-6,8H2,1-2H3
InChIKeySGYNDDIOOWWNJN-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.24
Rot. Bonds5

About N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine

N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine (PubChem CID 114654751) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
PubChem CID114654751
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1c(Cl)cnn1CC)C1CCOC1
InChIInChI=1S/C12H20ClN3O/c1-3-14-11(9-5-6-17-8-9)12-10(13)7-15-16(12)4-2/h7,9,11,14H,3-6,8H2,1-2H3
InChIKeySGYNDDIOOWWNJN-UHFFFAOYSA-N
XLogP2.24
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromo-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine
CID 114654743
N-[(4-chloro-1-propylpyrazol-5-yl)-(oxan-4-yl)methyl]propan-1-amine
CID 114654894
N-[(4-chloro-1-ethylpyrazol-5-yl)-cyclobutylmethyl]propan-1-amine
CID 114653224
N-[(4-chloro-1-ethylpyrazol-5-yl)-(4-methylmorpholin-2-yl)methyl]ethanamine
CID 114657208
N-[(3,4-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276509
N-[3-bicyclo[3.1.0]hexanyl-(4-chloro-1-ethylpyrazol-5-yl)methyl]propan-1-amine
CID 105040488
1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxolan-2-yl)methanamine
CID 114654609
N-[(2-ethylpyrazol-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330423
1-(4-chloro-1-ethylpyrazol-5-yl)-N-methyl-1-(oxan-2-yl)methanamine
CID 105040813
N-[(4-chloro-1-ethylpyrazol-5-yl)-(thiolan-3-yl)methyl]propan-1-amine
CID 105183177
N-[(2,5-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276511
N-[oxolan-3-yl(pyrimidin-2-yl)methyl]ethanamine
CID 63565130

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine (CID 114654751) is N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine is CCNC(c1c(Cl)cnn1CC)C1CCOC1.
What is the InChIKey of N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine?
The InChIKey is SGYNDDIOOWWNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-14-11(9-5-6-17-8-9)12-10(13)7-15-16(12)4-2/h7,9,11,14H,3-6,8H2,1-2H3.
What are the key properties of N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine?
N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine has a molecular weight of 257.76 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-1-ethylpyrazol-5-yl)-(oxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 114654751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).