tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate

C24H28ClN5O5 — CID 139474967

IUPACtert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate
SMILESCOc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Cl)n2)ccc1-c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H28ClN5O5/c1-23(2,3)34-21(31)29-14-15(13-27-29)17-9-8-16(12-18(17)33-7)30(22(32)35-24(4,5)6)19-10-11-26-20(25)28-19/h8-14H,1-7H3
InChIKeyFTPTWGLINNNETK-UHFFFAOYSA-N
MW501.97 g/mol
LogP5.86
Rot. Bonds4

About tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate

tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate (PubChem CID 139474967) has the molecular formula C24H28ClN5O5 and a molecular weight of 501.97 g/mol. Its IUPAC name is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate
PubChem CID139474967
Molecular FormulaC24H28ClN5O5
Molecular Weight501.97 g/mol
Exact Mass501.18
IUPAC Nametert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate
SMILESCOc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Cl)n2)ccc1-c1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H28ClN5O5/c1-23(2,3)34-21(31)29-14-15(13-27-29)17-9-8-16(12-18(17)33-7)30(22(32)35-24(4,5)6)19-10-11-26-20(25)28-19/h8-14H,1-7H3
InChIKeyFTPTWGLINNNETK-UHFFFAOYSA-N
XLogP5.86
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.97
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 90178249
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CID 90095744
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tert-butyl 4-[5-[(2-chloropyrimidin-4-yl)amino]-2-pyridinyl]pyrazole-1-carboxylate
CID 139474896
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tert-butyl N-(2-chloropyrimidin-4-yl)-N-(6-methyl-1H-indazol-5-yl)carbamate
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tert-butyl N-(2-chloropyrimidin-4-yl)-N-(cyclopropylmethyl)carbamate
CID 154776228
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
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tert-butyl N-(2-chloropyrimidin-4-yl)-N-(3-iminoprop-1-en-2-yl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate (CID 139474967) is tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate is COc1cc(N(C(=O)OC(C)(C)C)c2ccnc(Cl)n2)ccc1-c1cnn(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate?
The InChIKey is FTPTWGLINNNETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O5/c1-23(2,3)34-21(31)29-14-15(13-27-29)17-9-8-16(12-18(17)33-7)30(22(32)35-24(4,5)6)19-10-11-26-20(25)28-19/h8-14H,1-7H3.
What are the key properties of tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate?
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate has a molecular weight of 501.97 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methoxyphenyl]pyrazole-1-carboxylate is sourced from PubChem (CID 139474967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).