N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine

C14H23N5O3 — CID 99836739

IUPACN-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC[C@H]1CN(C2CC2)CCO1
InChIInChI=1S/C14H23N5O3/c1-3-18-14(13(19(20)21)10(2)16-18)15-8-12-9-17(6-7-22-12)11-4-5-11/h11-12,15H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyFDAOYEYMQHQFJB-LBPRGKRZSA-N
MW309.37 g/mol
LogP1.39
Rot. Bonds6

About N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine

N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine (PubChem CID 99836739) has the molecular formula C14H23N5O3 and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine.

Molecular Properties

Compound NameN-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
PubChem CID99836739
Molecular FormulaC14H23N5O3
Molecular Weight309.37 g/mol
Exact Mass309.18
IUPAC NameN-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine
SMILESCCn1nc(C)c([N+](=O)[O-])c1NC[C@H]1CN(C2CC2)CCO1
InChIInChI=1S/C14H23N5O3/c1-3-18-14(13(19(20)21)10(2)16-18)15-8-12-9-17(6-7-22-12)11-4-5-11/h11-12,15H,3-9H2,1-2H3/t12-/m0/s1
InChIKeyFDAOYEYMQHQFJB-LBPRGKRZSA-N
XLogP1.39
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-ethylmorpholin-2-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 115619052
1-ethyl-3-methyl-4-nitro-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]pyrazol-5-amine
CID 66011033
1,3-dimethyl-4-nitro-N-(oxolan-2-ylmethyl)pyrazol-5-amine
CID 43554263
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 60858148
2-[[(1-ethyl-3-methyl-4-nitropyrazol-5-yl)amino]methyl]cyclohexan-1-ol
CID 66013598
N-[(4-cyclopropylmorpholin-2-yl)methyl]-2-nitroaniline
CID 67501196
3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
CID 66028676
N-cyclohexyl-1-ethyl-3-methyl-4-nitropyrazol-5-amine
CID 66012574
N-ethyl-N'-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)ethane-1,2-diamine
CID 66013610
1-ethyl-3-methyl-N-(4-methylcyclohexyl)-4-nitropyrazol-5-amine
CID 66010827
(2R)-2-(cyclopropylmethoxymethyl)-4-(1-ethyl-3-methyl-4-nitropyrazol-5-yl)morpholine
CID 124888980
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-methyl-4-nitro-1-propylpyrazol-5-amine
CID 107389340

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The IUPAC name of N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine (CID 99836739) is N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine.
What is the SMILES notation for N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The canonical SMILES for N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine is CCn1nc(C)c([N+](=O)[O-])c1NC[C@H]1CN(C2CC2)CCO1.
What is the InChIKey of N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
The InChIKey is FDAOYEYMQHQFJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23N5O3/c1-3-18-14(13(19(20)21)10(2)16-18)15-8-12-9-17(6-7-22-12)11-4-5-11/h11-12,15H,3-9H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine?
N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine has a molecular weight of 309.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-4-cyclopropylmorpholin-2-yl]methyl]-1-ethyl-3-methyl-4-nitropyrazol-5-amine is sourced from PubChem (CID 99836739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).