N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine

C14H25N5O2 — CID 106620321

IUPACN-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine
SMILESCCCCN(CC1CCCN1)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C14H25N5O2/c1-4-5-9-18(10-12-7-6-8-15-12)14-13(19(20)21)11(2)16-17(14)3/h12,15H,4-10H2,1-3H3
InChIKeyXIXYVHMVHYJEDU-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.00
Rot. Bonds7

About N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine

N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine (PubChem CID 106620321) has the molecular formula C14H25N5O2 and a molecular weight of 295.39 g/mol. Its IUPAC name is N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine.

Molecular Properties

Compound NameN-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine
PubChem CID106620321
Molecular FormulaC14H25N5O2
Molecular Weight295.39 g/mol
Exact Mass295.20
IUPAC NameN-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine
SMILESCCCCN(CC1CCCN1)c1c([N+](=O)[O-])c(C)nn1C
InChIInChI=1S/C14H25N5O2/c1-4-5-9-18(10-12-7-6-8-15-12)14-13(19(20)21)11(2)16-17(14)3/h12,15H,4-10H2,1-3H3
InChIKeyXIXYVHMVHYJEDU-UHFFFAOYSA-N
XLogP2.00
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.00
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-butyl-1-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-3-amine
CID 106620287
N-butyl-4-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106620261
2-[butyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]ethanol
CID 61448439
N-[(4-chloro-1,3-dimethylpyrazol-5-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616967
2-methyl-4-nitro-N-propyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 106619611
N-butyl-4,6-dimethoxy-N-(pyrrolidin-2-ylmethyl)-1,3,5-triazin-2-amine
CID 106620394
2-[butyl-(3-methyl-4-nitro-1-propylpyrazol-5-yl)amino]ethanol
CID 66028607
2-[cyclopropylmethyl-(1,3-dimethyl-4-nitropyrazol-5-yl)amino]acetic acid
CID 43656323
N-butyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 64585394
4-N-(1,3-dimethyl-4-nitropyrazol-5-yl)-4-N-propylcyclohexane-1,4-diamine
CID 79117680
1-methyl-4-nitro-3-propyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyrazol-5-amine
CID 104973568
N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106616966

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine?
The IUPAC name of N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine (CID 106620321) is N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine.
What is the SMILES notation for N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine?
The canonical SMILES for N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine is CCCCN(CC1CCCN1)c1c([N+](=O)[O-])c(C)nn1C.
What is the InChIKey of N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine?
The InChIKey is XIXYVHMVHYJEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O2/c1-4-5-9-18(10-12-7-6-8-15-12)14-13(19(20)21)11(2)16-17(14)3/h12,15H,4-10H2,1-3H3.
What are the key properties of N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine?
N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine has a molecular weight of 295.39 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,3-dimethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrazol-5-amine is sourced from PubChem (CID 106620321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).