methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C16H22N4O2S — CID 50983299

IUPACmethyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(Cc1nc(C(C)C)cs1)C2
InChIInChI=1S/C16H22N4O2S/c1-11(2)14-10-23-15(17-14)9-19-5-4-6-20-12(8-19)7-13(18-20)16(21)22-3/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyZHKDUBIZSNOVHR-UHFFFAOYSA-N
MW334.45 g/mol
LogP2.66
Rot. Bonds4

About methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50983299) has the molecular formula C16H22N4O2S and a molecular weight of 334.45 g/mol. Its IUPAC name is methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50983299
Molecular FormulaC16H22N4O2S
Molecular Weight334.45 g/mol
Exact Mass334.15
IUPAC Namemethyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(Cc1nc(C(C)C)cs1)C2
InChIInChI=1S/C16H22N4O2S/c1-11(2)14-10-23-15(17-14)9-19-5-4-6-20-12(8-19)7-13(18-20)16(21)22-3/h7,10-11H,4-6,8-9H2,1-3H3
InChIKeyZHKDUBIZSNOVHR-UHFFFAOYSA-N
XLogP2.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.45
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50970434
methyl 5-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50981247
methyl 5-(2-propyl-1,3-thiazole-4-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50980331
methyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxylate
CID 118705226
(S)-[5-[(4-methyl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99994599
1-propan-2-yl-3-[[(3S)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]pyrrolidin-3-yl]methyl]urea
CID 95194130
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-3-yl]propanamide
CID 42392507
methyl 5-[(E)-4-phenylbut-3-enoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50977815
methyl 5-[(2R)-2-methylpentanoyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 95123709
2-[[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]methyl]-4-propan-2-yl-1,3-thiazole
CID 131909763
methyl 5-[(8-methoxy-2H-chromen-3-yl)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50979082
methyl 5-(2,2-dimethyl-3-morpholin-4-ylpropyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-2-carboxylate
CID 50971369

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50983299) is methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(Cc1nc(C(C)C)cs1)C2.
What is the InChIKey of methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is ZHKDUBIZSNOVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2S/c1-11(2)14-10-23-15(17-14)9-19-5-4-6-20-12(8-19)7-13(18-20)16(21)22-3/h7,10-11H,4-6,8-9H2,1-3H3.
What are the key properties of methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 334.45 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50983299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).