3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide

C16H27BrN6O3 — CID 162381171

IUPAC3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)CN1
InChIInChI=1S/C16H27BrN6O3/c1-25-10-11-8-12(9-20-11)23-16(13(15(18)24)14(17)21-23)19-2-3-22-4-6-26-7-5-22/h11-12,19-20H,2-10H2,1H3,(H2,18,24)/t11-,12+/m1/s1
InChIKeyLGMUWRFNKXNWAH-NEPJUHHUSA-N
MW431.34 g/mol
LogP0.04
Rot. Bonds8

About 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide

3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide (PubChem CID 162381171) has the molecular formula C16H27BrN6O3 and a molecular weight of 431.34 g/mol. Its IUPAC name is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide
PubChem CID162381171
Molecular FormulaC16H27BrN6O3
Molecular Weight431.34 g/mol
Exact Mass430.13
IUPAC Name3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)CN1
InChIInChI=1S/C16H27BrN6O3/c1-25-10-11-8-12(9-20-11)23-16(13(15(18)24)14(17)21-23)19-2-3-22-4-6-26-7-5-22/h11-12,19-20H,2-10H2,1H3,(H2,18,24)/t11-,12+/m1/s1
InChIKeyLGMUWRFNKXNWAH-NEPJUHHUSA-N
XLogP0.04
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.34
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide?
The IUPAC name of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide (CID 162381171) is 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide?
The canonical SMILES for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide is COC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCCN2CCOCC2)CN1.
What is the InChIKey of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide?
The InChIKey is LGMUWRFNKXNWAH-NEPJUHHUSA-N. The full InChI is InChI=1S/C16H27BrN6O3/c1-25-10-11-8-12(9-20-11)23-16(13(15(18)24)14(17)21-23)19-2-3-22-4-6-26-7-5-22/h11-12,19-20H,2-10H2,1H3,(H2,18,24)/t11-,12+/m1/s1.
What are the key properties of 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide?
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide has a molecular weight of 431.34 g/mol, XLogP of 0.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(2-morpholin-4-ylethylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 162381171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).