3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride

C14H23BrClN5O2 — CID 162381452

IUPAC3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCC2CC2)CN1.Cl
InChIInChI=1S/C14H22BrN5O2.ClH/c1-22-7-9-4-10(6-17-9)20-14(18-5-8-2-3-8)11(13(16)21)12(15)19-20;/h8-10,17-18H,2-7H2,1H3,(H2,16,21);1H/t9-,10+;/m1./s1
InChIKeyZJGFYGWJWSNLKF-UXQCFNEQSA-N
MW408.73 g/mol
LogP1.54
Rot. Bonds7

About 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride

3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride (PubChem CID 162381452) has the molecular formula C14H23BrClN5O2 and a molecular weight of 408.73 g/mol. Its IUPAC name is 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
PubChem CID162381452
Molecular FormulaC14H23BrClN5O2
Molecular Weight408.73 g/mol
Exact Mass407.07
IUPAC Name3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride
SMILESCOC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCC2CC2)CN1.Cl
InChIInChI=1S/C14H22BrN5O2.ClH/c1-22-7-9-4-10(6-17-9)20-14(18-5-8-2-3-8)11(13(16)21)12(15)19-20;/h8-10,17-18H,2-7H2,1H3,(H2,16,21);1H/t9-,10+;/m1./s1
InChIKeyZJGFYGWJWSNLKF-UXQCFNEQSA-N
XLogP1.54
TPSA94.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.73
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

5-amino-3-bromo-1-[(3S,5R)-5-(difluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 164780268
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide;dihydrochloride
CID 162380607
3-bromo-5-(2-hydroxyethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380608
5-bromo-3-(cyclopropylmethylamino)-1H-pyrazole-4-carboxamide;2-(methoxymethyl)pyrrolidine
CID 162380628
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-morpholin-4-ylethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380642
3-bromo-5-(2-methoxyethylamino)-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380647
tert-butyl (3S)-3-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 162380650
CID 162380654
CID 162380654
3-bromo-5-(2-morpholin-4-ylethylamino)-1-[(3S)-pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162380800
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-methoxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380845
3-bromo-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380922
tert-butyl (2R,4S)-4-[3-bromo-4-carbamoyl-5-(2-hydroxyethylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidine-1-carboxylate
CID 162380991

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
The IUPAC name of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride (CID 162381452) is 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
The canonical SMILES for 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride is COC[C@H]1C[C@H](n2nc(Br)c(C(N)=O)c2NCC2CC2)CN1.Cl.
What is the InChIKey of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
The InChIKey is ZJGFYGWJWSNLKF-UXQCFNEQSA-N. The full InChI is InChI=1S/C14H22BrN5O2.ClH/c1-22-7-9-4-10(6-17-9)20-14(18-5-8-2-3-8)11(13(16)21)12(15)19-20;/h8-10,17-18H,2-7H2,1H3,(H2,16,21);1H/t9-,10+;/m1./s1.
What are the key properties of 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride?
3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride has a molecular weight of 408.73 g/mol, XLogP of 1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(cyclopropylmethylamino)-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 162381452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).