3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide

C13H19BrN4O2 — CID 126946761

IUPAC3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCOCC1)N1CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C13H19BrN4O2/c14-10-7-15-18(8-10)12-1-4-17(9-12)13(19)16-11-2-5-20-6-3-11/h7-8,11-12H,1-6,9H2,(H,16,19)
InChIKeyNDMARCBVXMIPDU-UHFFFAOYSA-N
MW343.23 g/mol
LogP1.78
Rot. Bonds2

About 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide

3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide (PubChem CID 126946761) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide
PubChem CID126946761
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide
SMILESO=C(NC1CCOCC1)N1CCC(n2cc(Br)cn2)C1
InChIInChI=1S/C13H19BrN4O2/c14-10-7-15-18(8-10)12-1-4-17(9-12)13(19)16-11-2-5-20-6-3-11/h7-8,11-12H,1-6,9H2,(H,16,19)
InChIKeyNDMARCBVXMIPDU-UHFFFAOYSA-N
XLogP1.78
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)azetidine-1-carboxamide
CID 126901204
4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
[4-(aminomethyl)oxan-4-yl]-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methanone
CID 120932337
N-[4-(methoxymethyl)cyclohexyl]-3-(4-methylpyrazol-1-yl)pyrrolidine-1-carboxamide
CID 128737521
[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-2-yl)methanone
CID 126946755
[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 126946803
N-(3-bicyclo[3.1.0]hexanyl)-3-pyrazol-1-ylpyrrolidine-1-carboxamide
CID 128915883
3-(4-chloropyrazol-1-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 167779567
4-(4-chloropyrazol-1-yl)-N-(4-hydroxycyclohexyl)piperidine-1-carboxamide
CID 110018779
4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid
CID 122023304
[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 126946750
1-cyclopentyl-3-[1-(oxan-4-yl)pyrazol-4-yl]urea
CID 90597838

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide (CID 126946761) is 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide is O=C(NC1CCOCC1)N1CCC(n2cc(Br)cn2)C1.
What is the InChIKey of 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide?
The InChIKey is NDMARCBVXMIPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c14-10-7-15-18(8-10)12-1-4-17(9-12)13(19)16-11-2-5-20-6-3-11/h7-8,11-12H,1-6,9H2,(H,16,19).
What are the key properties of 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide?
3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide has a molecular weight of 343.23 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 126946761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).