amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol

C13H21N5O2 — CID 167082061

IUPACamino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol
SMILESC#Cc1nn([C@@H]2CN[C@@H](COC)C2)c(NC)c1C(N)O
InChIInChI=1S/C13H21N5O2/c1-4-10-11(12(14)19)13(15-2)18(17-10)9-5-8(7-20-3)16-6-9/h1,8-9,12,15-16,19H,5-7,14H2,2-3H3/t8-,9+,12?/m1/s1
InChIKeyJVMQTGLHNJDIKN-RLBMWQAVSA-N
MW279.34 g/mol
LogP-0.59
Rot. Bonds5

About amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol

amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol (PubChem CID 167082061) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol.

Molecular Properties

Compound Nameamino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol
PubChem CID167082061
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Nameamino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol
SMILESC#Cc1nn([C@@H]2CN[C@@H](COC)C2)c(NC)c1C(N)O
InChIInChI=1S/C13H21N5O2/c1-4-10-11(12(14)19)13(15-2)18(17-10)9-5-8(7-20-3)16-6-9/h1,8-9,12,15-16,19H,5-7,14H2,2-3H3/t8-,9+,12?/m1/s1
InChIKeyJVMQTGLHNJDIKN-RLBMWQAVSA-N
XLogP-0.59
TPSA97.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol?
The IUPAC name of amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol (CID 167082061) is amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol.
What is the SMILES notation for amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol?
The canonical SMILES for amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol is C#Cc1nn([C@@H]2CN[C@@H](COC)C2)c(NC)c1C(N)O.
What is the InChIKey of amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol?
The InChIKey is JVMQTGLHNJDIKN-RLBMWQAVSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-4-10-11(12(14)19)13(15-2)18(17-10)9-5-8(7-20-3)16-6-9/h1,8-9,12,15-16,19H,5-7,14H2,2-3H3/t8-,9+,12?/m1/s1.
What are the key properties of amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol?
amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol has a molecular weight of 279.34 g/mol, XLogP of -0.59, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol is sourced from PubChem (CID 167082061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).