N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine

C13H23N5O2 — CID 106620287

IUPACN-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine
SMILESCCCCN(CC1CCCN1)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-3-4-8-17(9-11-6-5-7-14-11)13-12(18(19)20)10-16(2)15-13/h10-11,14H,3-9H2,1-2H3
InChIKeySOKKZFDVKBZHIO-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.69
Rot. Bonds7

About N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine

N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine (PubChem CID 106620287) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine.

Molecular Properties

Compound NameN-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine
PubChem CID106620287
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC NameN-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine
SMILESCCCCN(CC1CCCN1)c1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H23N5O2/c1-3-4-8-17(9-11-6-5-7-14-11)13-12(18(19)20)10-16(2)15-13/h10-11,14H,3-9H2,1-2H3
InChIKeySOKKZFDVKBZHIO-UHFFFAOYSA-N
XLogP1.69
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyclopropyl-1-methyl-4-nitro-N-(piperidin-2-ylmethyl)pyrazol-3-amine
CID 106641007
N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine
CID 106620321
1-methyl-4-nitro-N-(piperidin-4-ylmethyl)-N-propylpyrazol-3-amine
CID 103080325
N-butyl-4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620261
3-nitro-N-(piperidin-2-ylmethyl)-N-propylpyridin-2-amine
CID 106642480
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604750
N-butyl-3-chloro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620455
N-ethyl-5-methyl-3-nitro-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 106641900
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136781005
N-butyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 64585394
5-chloro-N-ethyl-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619287
N-butyl-6-chloro-N-(pyrrolidin-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 106620478

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine?
The IUPAC name of N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine (CID 106620287) is N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine.
What is the SMILES notation for N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine?
The canonical SMILES for N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine is CCCCN(CC1CCCN1)c1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine?
The InChIKey is SOKKZFDVKBZHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-3-4-8-17(9-11-6-5-7-14-11)13-12(18(19)20)10-16(2)15-13/h10-11,14H,3-9H2,1-2H3.
What are the key properties of N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine?
N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine has a molecular weight of 281.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine is sourced from PubChem (CID 106620287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).