tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate

C21H29N5O5 — CID 86679987

IUPACtert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(Cn2ncc([N+](=O)[O-])c2N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C21H29N5O5/c1-15-13-23(20(27)31-21(2,3)4)10-11-24(15)19-18(26(28)29)12-22-25(19)14-16-6-8-17(30-5)9-7-16/h6-9,12,15H,10-11,13-14H2,1-5H3/t15-/m0/s1
InChIKeyQRIVLIAHRVQKKM-HNNXBMFYSA-N
MW431.49 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 86679987) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate
PubChem CID86679987
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nametert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(Cn2ncc([N+](=O)[O-])c2N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C21H29N5O5/c1-15-13-23(20(27)31-21(2,3)4)10-11-24(15)19-18(26(28)29)12-22-25(19)14-16-6-8-17(30-5)9-7-16/h6-9,12,15H,10-11,13-14H2,1-5H3/t15-/m0/s1
InChIKeyQRIVLIAHRVQKKM-HNNXBMFYSA-N
XLogP3.29
TPSA102.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-(3-ethyl-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 170570163
tert-butyl (3S)-4-[6,7-dichloro-1-[(4-methoxyphenyl)methyl]-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
CID 146254508
tert-butyl 4-[1-[(4-methoxyphenyl)methyl]indazol-6-yl]piperazine-1-carboxylate
CID 59781293
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
CID 129053905
tert-butyl 4-(6-bromo-5-methoxy-2-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 118555311
tert-butyl 4-(2,6-difluoro-4-nitrophenyl)-3-methylpiperazine-1-carboxylate
CID 178116417
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168230
tert-butyl (3S)-3-methyl-4-[4-[[(7S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-7-yl]methoxy]phenyl]piperazine-1-carboxylate
CID 70874608
tert-butyl 4-(4-amino-1-methylpyrazol-5-yl)-3-methylpiperazine-1-carboxylate
CID 89456401
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
methoxy-[5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]-oxoazanium
CID 156735964

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate (CID 86679987) is tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(Cn2ncc([N+](=O)[O-])c2N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc1.
What is the InChIKey of tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is QRIVLIAHRVQKKM-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-15-13-23(20(27)31-21(2,3)4)10-11-24(15)19-18(26(28)29)12-22-25(19)14-16-6-8-17(30-5)9-7-16/h6-9,12,15H,10-11,13-14H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[1-[(4-methoxyphenyl)methyl]-4-nitropyrazol-5-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 86679987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).