1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine

C18H26N4O3 — CID 95653134

IUPAC1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine
SMILESCc1nn(C)c(N[C@@H](C)CCc2ccc(OC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O3/c1-12(2)25-16-10-8-15(9-11-16)7-6-13(3)19-18-17(22(23)24)14(4)20-21(18)5/h8-13,19H,6-7H2,1-5H3/t13-/m0/s1
InChIKeyIVPRBEUJYXVUGA-ZDUSSCGKSA-N
MW346.43 g/mol
LogP3.86
Rot. Bonds8

About 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine

1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine (PubChem CID 95653134) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine
PubChem CID95653134
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine
SMILESCc1nn(C)c(N[C@@H](C)CCc2ccc(OC(C)C)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C18H26N4O3/c1-12(2)25-16-10-8-15(9-11-16)7-6-13(3)19-18-17(22(23)24)14(4)20-21(18)5/h8-13,19H,6-7H2,1-5H3/t13-/m0/s1
InChIKeyIVPRBEUJYXVUGA-ZDUSSCGKSA-N
XLogP3.86
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.86
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine?
The IUPAC name of 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine (CID 95653134) is 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine.
What is the SMILES notation for 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine?
The canonical SMILES for 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine is Cc1nn(C)c(N[C@@H](C)CCc2ccc(OC(C)C)cc2)c1[N+](=O)[O-].
What is the InChIKey of 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine?
The InChIKey is IVPRBEUJYXVUGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-12(2)25-16-10-8-15(9-11-16)7-6-13(3)19-18-17(22(23)24)14(4)20-21(18)5/h8-13,19H,6-7H2,1-5H3/t13-/m0/s1.
What are the key properties of 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine?
1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine has a molecular weight of 346.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4-nitro-N-[(2S)-4-(4-propan-2-yloxyphenyl)butan-2-yl]pyrazol-5-amine is sourced from PubChem (CID 95653134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).