5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one

C18H32BrN5O2 — CID 162381397

IUPAC5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.CN.O=Cc1c(NCC2CC2)n[nH]c1Br
InChIInChI=1S/C8H10BrN3O.C7H11NO.C2H6.CH5N/c9-7-6(4-13)8(12-11-7)10-3-5-1-2-5;1-2-7(9)8-5-3-4-6-8;2*1-2/h4-5H,1-3H2,(H2,10,11,12);2H,1,3-6H2;1-2H3;2H2,1H3
InChIKeyDXJHXVYBPKUWQQ-UHFFFAOYSA-N
MW430.39 g/mol
LogP3.20
Rot. Bonds5

About 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one

5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 162381397) has the molecular formula C18H32BrN5O2 and a molecular weight of 430.39 g/mol. Its IUPAC name is 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
PubChem CID162381397
Molecular FormulaC18H32BrN5O2
Molecular Weight430.39 g/mol
Exact Mass429.17
IUPAC Name5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one
SMILESC=CC(=O)N1CCCC1.CC.CN.O=Cc1c(NCC2CC2)n[nH]c1Br
InChIInChI=1S/C8H10BrN3O.C7H11NO.C2H6.CH5N/c9-7-6(4-13)8(12-11-7)10-3-5-1-2-5;1-2-7(9)8-5-3-4-6-8;2*1-2/h4-5H,1-3H2,(H2,10,11,12);2H,1,3-6H2;1-2H3;2H2,1H3
InChIKeyDXJHXVYBPKUWQQ-UHFFFAOYSA-N
XLogP3.20
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-3-(methylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162380772
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;ethane;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 162381393
5-bromo-3-(2-morpholin-4-ylethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162381663
5-bromo-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;ethane;1-pyrrolidin-1-ylprop-2-en-1-one
CID 162381943
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde
CID 162381398

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one?
The IUPAC name of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one (CID 162381397) is 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one.
What is the SMILES notation for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one?
The canonical SMILES for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.CC.CN.O=Cc1c(NCC2CC2)n[nH]c1Br.
What is the InChIKey of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one?
The InChIKey is DXJHXVYBPKUWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O.C7H11NO.C2H6.CH5N/c9-7-6(4-13)8(12-11-7)10-3-5-1-2-5;1-2-7(9)8-5-3-4-6-8;2*1-2/h4-5H,1-3H2,(H2,10,11,12);2H,1,3-6H2;1-2H3;2H2,1H3.
What are the key properties of 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one?
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 430.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carbaldehyde;ethane;methanamine;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 162381397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).