tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate

C27H41ClN4O3 — CID 91211962

IUPACtert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate
SMILESCCc1nn(C[C@@H](C)NC(=O)OC(C)(C)C)c(CC)c1Cc1ccc(NC(=O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C27H41ClN4O3/c1-10-21-19(14-18-12-13-22(20(28)15-18)30-24(33)26(4,5)6)23(11-2)32(31-21)16-17(3)29-25(34)35-27(7,8)9/h12-13,15,17H,10-11,14,16H2,1-9H3,(H,29,34)(H,30,33)/t17-/m1/s1
InChIKeySUDQURYYXNNISW-QGZVFWFLSA-N
MW505.10 g/mol
LogP6.15
Rot. Bonds8

About tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate

tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate (PubChem CID 91211962) has the molecular formula C27H41ClN4O3 and a molecular weight of 505.10 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate
PubChem CID91211962
Molecular FormulaC27H41ClN4O3
Molecular Weight505.10 g/mol
Exact Mass504.29
IUPAC Nametert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate
SMILESCCc1nn(C[C@@H](C)NC(=O)OC(C)(C)C)c(CC)c1Cc1ccc(NC(=O)C(C)(C)C)c(Cl)c1
InChIInChI=1S/C27H41ClN4O3/c1-10-21-19(14-18-12-13-22(20(28)15-18)30-24(33)26(4,5)6)23(11-2)32(31-21)16-17(3)29-25(34)35-27(7,8)9/h12-13,15,17H,10-11,14,16H2,1-9H3,(H,29,34)(H,30,33)/t17-/m1/s1
InChIKeySUDQURYYXNNISW-QGZVFWFLSA-N
XLogP6.15
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.10
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate (CID 91211962) is tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate is CCc1nn(C[C@@H](C)NC(=O)OC(C)(C)C)c(CC)c1Cc1ccc(NC(=O)C(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate?
The InChIKey is SUDQURYYXNNISW-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H41ClN4O3/c1-10-21-19(14-18-12-13-22(20(28)15-18)30-24(33)26(4,5)6)23(11-2)32(31-21)16-17(3)29-25(34)35-27(7,8)9/h12-13,15,17H,10-11,14,16H2,1-9H3,(H,29,34)(H,30,33)/t17-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate has a molecular weight of 505.10 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[4-[[3-chloro-4-(2,2-dimethylpropanoylamino)phenyl]methyl]-3,5-diethylpyrazol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 91211962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).