cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide

C11H16N4O3 — CID 95139335

IUPACcis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide
SMILESCc1cnn(CCCNC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O3/c1-8-6-13-14(7-8)4-2-3-12-11(16)9-5-10(9)15(17)18/h6-7,9-10H,2-5H2,1H3,(H,12,16)/t9-,10+/m1/s1
InChIKeyQPCDSDCGJRGDES-ZJUUUORDSA-N
MW252.27 g/mol
LogP0.36
Rot. Bonds6

About cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide

cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide (PubChem CID 95139335) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide
PubChem CID95139335
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Namecis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide
SMILESCc1cnn(CCCNC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1
InChIInChI=1S/C11H16N4O3/c1-8-6-13-14(7-8)4-2-3-12-11(16)9-5-10(9)15(17)18/h6-7,9-10H,2-5H2,1H3,(H,12,16)/t9-,10+/m1/s1
InChIKeyQPCDSDCGJRGDES-ZJUUUORDSA-N
XLogP0.36
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
2-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclopropane-1-carboxamide
CID 78886266
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-3-phenylcycloprop-2-ene-1-carboxamide
CID 91834868
2-(5-methyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328071
2-ethyl-N-[3-(4-methylpyrazol-1-yl)propyl]butanamide
CID 19327956
N-[3-(4-methylpyrazol-1-yl)propyl]-3-nitrobenzamide
CID 19327965
N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
CID 71990284
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19327986
(4S)-3-(2,2-dimethylpropanoyl)-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3-thiazolidine-4-carboxamide
CID 95330465
2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2-pyrrolidin-1-ylpropanamide
CID 119060470
(2R,3aR,7aS)-2-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 97223688
(3S)-1-N,1-N-dimethyl-3-N-[3-(4-methylpyrazol-1-yl)propyl]piperidine-1,3-dicarboxamide
CID 97193249

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide (CID 95139335) is cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide is Cc1cnn(CCCNC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1.
What is the InChIKey of cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide?
The InChIKey is QPCDSDCGJRGDES-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-8-6-13-14(7-8)4-2-3-12-11(16)9-5-10(9)15(17)18/h6-7,9-10H,2-5H2,1H3,(H,12,16)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide?
cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide has a molecular weight of 252.27 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[3-(4-methylpyrazol-1-yl)propyl]-2-nitrocyclopropane-1-carboxamide is sourced from PubChem (CID 95139335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).