3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide

C9H14BrN5O — CID 162381358

IUPAC3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCNc1c(C(N)=O)c(Br)nn1[C@H]1CCNC1
InChIInChI=1S/C9H14BrN5O/c1-12-9-6(8(11)16)7(10)14-15(9)5-2-3-13-4-5/h5,12-13H,2-4H2,1H3,(H2,11,16)/t5-/m0/s1
InChIKeyWDNPUZCWRKNDDP-YFKPBYRVSA-N
MW288.15 g/mol
LogP0.32
Rot. Bonds3

About 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide

3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (PubChem CID 162381358) has the molecular formula C9H14BrN5O and a molecular weight of 288.15 g/mol. Its IUPAC name is 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
PubChem CID162381358
Molecular FormulaC9H14BrN5O
Molecular Weight288.15 g/mol
Exact Mass287.04
IUPAC Name3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
SMILESCNc1c(C(N)=O)c(Br)nn1[C@H]1CCNC1
InChIInChI=1S/C9H14BrN5O/c1-12-9-6(8(11)16)7(10)14-15(9)5-2-3-13-4-5/h5,12-13H,2-4H2,1H3,(H2,11,16)/t5-/m0/s1
InChIKeyWDNPUZCWRKNDDP-YFKPBYRVSA-N
XLogP0.32
TPSA84.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide (CID 162381358) is 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is CNc1c(C(N)=O)c(Br)nn1[C@H]1CCNC1.
What is the InChIKey of 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is WDNPUZCWRKNDDP-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H14BrN5O/c1-12-9-6(8(11)16)7(10)14-15(9)5-2-3-13-4-5/h5,12-13H,2-4H2,1H3,(H2,11,16)/t5-/m0/s1.
What are the key properties of 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide?
3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 288.15 g/mol, XLogP of 0.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(methylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 162381358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).