1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C16H23N5O3 — CID 162380646

IUPAC1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)O
InChIInChI=1S/C16H23N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,10-11,15,18,23H,2,7-9,17H2,3-4H3/t10-,11+,15?/m0/s1
InChIKeySKALUIFKSJHWLP-FEBOZLGHSA-N
MW333.39 g/mol
LogP-0.17
Rot. Bonds6

About 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380646) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID162380646
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
SMILESC#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)O
InChIInChI=1S/C16H23N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,10-11,15,18,23H,2,7-9,17H2,3-4H3/t10-,11+,15?/m0/s1
InChIKeySKALUIFKSJHWLP-FEBOZLGHSA-N
XLogP-0.17
TPSA105.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethynyl-5-(methylamino)-1-[(3S,5R)-1-prop-2-enoyl-5-(trifluoromethoxymethyl)pyrrolidin-3-yl]pyrazole-4-carboxamide
CID 162381226
1-[(3S,5R)-5-(difluoromethoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-3-ethynyl-5-(methylamino)pyrazole-4-carboxamide
CID 162381702
CID 162380704
CID 162380704
3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 162380816
3-ethynyl-1-[(3S,5S)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 164780142
3-Ethynyl-1-[5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 164780265
3-ethynyl-1-[(5R)-5-(methoxymethyl)-1-prop-2-enoylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 165110428
amino-[3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)pyrrolidin-3-yl]-5-(methylamino)pyrazol-4-yl]methanol
CID 167082061
3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-(2-methylprop-2-enoyl)pyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 167082117
3-ethynyl-1-[(3S,5R)-5-(methoxymethyl)-1-prop-2-enylpyrrolidin-3-yl]-5-(methylamino)pyrazole-4-carboxamide
CID 168927829

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162380646) is 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C#Cc1nn([C@H]2C[C@H](COC)N(C(=O)C=C)C2)c(NC)c1C(N)O.
What is the InChIKey of 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is SKALUIFKSJHWLP-FEBOZLGHSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-5-12-14(15(17)23)16(18-3)21(19-12)10-7-11(9-24-4)20(8-10)13(22)6-2/h1,6,10-11,15,18,23H,2,7-9,17H2,3-4H3/t10-,11+,15?/m0/s1.
What are the key properties of 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?
1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 333.39 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-[4-[amino(hydroxy)methyl]-3-ethynyl-5-(methylamino)pyrazol-1-yl]-2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).